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IBS-ZINC03977871

 MMsINC code: MMs01872542
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.063 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: 0.127389  Sterimol/B1: 3.92852  Sterimol/B2: 4.36632  Sterimol/B3: 4.69153
  Sterimol/B4: 5.89281  Sterimol/L: 17.0181 
 
 Surface and Volume Properties
  Accessible surface: 658.914  Positive charged surface: 453.617  Negative charged surface: 205.297  Volume: 471.875
  Hydrophobic surface: 421.67  Hydrophilic surface: 237.244
 
 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


MMs01872543
IBS-ZINC03977871