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PUBCHEM-ZINC06036089

 MMsINC code: MMs03505849
Type: Neutral
Formula: C27H42O3
SMILES:   OC1C\C(=C/C=C/2\C3CCC(C(CC(=O)CC(O)(C)C)C)C3(CCC\2)C)\C(CC1)
=C
InChI:   InChI=1/C27H42O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22,24-25,28,30H,1,6-8,11-17H2,2-5H3/b20-9-,21-10+/t19-,22-,24-,25+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.63 g/mol  logS: -7.16214  SlogP: 5.9129  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.07664  Sterimol/B1: 3.60747  Sterimol/B2: 4.40797  Sterimol/B3: 4.66191
  Sterimol/B4: 7.62628  Sterimol/L: 19.0584 
 
 Surface and Volume Properties
  Accessible surface: 715.854  Positive charged surface: 511.753  Negative charged surface: 204.101  Volume: 443.625
  Hydrophobic surface: 523.822  Hydrophilic surface: 192.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.