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NCID-ZINC05081014

 MMsINC code: MMs02437471
Type: Neutral
Formula: C30H46O4
SMILES:   OC1CC2(C(C3C=CC4C(CCC5C(C)(C)C(=O)CCC45C)(C)C3(CC2)C)CC1(C)C
)C(O)=O
InChI:   InChI=1/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,18-21,23,32H,10-17H2,1-7H3,(H,33,34)/t18-,19-,20+,21-,23+,27-,28-,29+,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.694 g/mol  logS: -6.7292  SlogP: 6.2685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216294  Sterimol/B1: 2.54337  Sterimol/B2: 4.01569  Sterimol/B3: 4.42159
  Sterimol/B4: 7.81621  Sterimol/L: 14.5011 
 
 Surface and Volume Properties
  Accessible surface: 619.818  Positive charged surface: 429.689  Negative charged surface: 190.129  Volume: 469.5
  Hydrophobic surface: 394.602  Hydrophilic surface: 225.216
 
 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


MMs02437472
NCID-ZINC05081014