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MICROSOURCE-ZINC03977867

 MMsINC code: MMs02188463
Type: Neutral
Formula: C30H46O4
SMILES:   OC1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(O)=O)C)=CC
3=O)C)C
InChI:   InChI=1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23-,26+,27-,28-,29+,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.694 g/mol  logS: -7.49753  SlogP: 6.4126  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226362  Sterimol/B1: 2.39653  Sterimol/B2: 3.17673  Sterimol/B3: 6.82089
  Sterimol/B4: 7.92685  Sterimol/L: 13.8949 
 
 Surface and Volume Properties
  Accessible surface: 635.575  Positive charged surface: 432.291  Negative charged surface: 203.284  Volume: 470.875
  Hydrophobic surface: 401.438  Hydrophilic surface: 234.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02188464
MICROSOURCE-ZINC03977867