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NCID-ZINC04721040

 MMsINC code: MMs02396871
Type: Neutral
Formula: C25H38O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(/C(=C\OC)/C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H38O3/c1-16(15-27-5)21-8-9-22-20-7-6-18-14-19(28-17(2)26)10-12-24(18,3)23(20)11-13-25(21,22)4/h6,15,19-23H,7-14H2,1-5H3/b16-15+/t19-,20-,21+,22-,23-,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.576 g/mol  logS: -6.3849  SlogP: 6.0473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967167  Sterimol/B1: 2.15352  Sterimol/B2: 3.26655  Sterimol/B3: 5.37014
  Sterimol/B4: 6.35392  Sterimol/L: 19.2921 
 
 Surface and Volume Properties
  Accessible surface: 652.399  Positive charged surface: 482.985  Negative charged surface: 169.414  Volume: 404.125
  Hydrophobic surface: 568.704  Hydrophilic surface: 83.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.