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PUBCHEM-ZINC06020516

 MMsINC code: MMs03495603
Type: Neutral
Formula: C25H38O3
SMILES:   OC1(CC(=O)C2C1CC1(C(CC=C2C=O)C(CC1)C(CCC=C(C)C)C)C)C
InChI:   InChI=1/C25H38O3/c1-16(2)7-6-8-17(3)19-11-12-24(4)13-21-23(22(27)14-25(21,5)28)18(15-26)9-10-20(19)24/h7,9,15,17,19-21,23,28H,6,8,10-14H2,1-5H3/b18-9-/t17-,19+,20-,21-,23+,24+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.576 g/mol  logS: -7.39287  SlogP: 5.2767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114311  Sterimol/B1: 2.96336  Sterimol/B2: 4.03835  Sterimol/B3: 4.55903
  Sterimol/B4: 7.61552  Sterimol/L: 16.7039 
 
 Surface and Volume Properties
  Accessible surface: 627.184  Positive charged surface: 428.573  Negative charged surface: 198.61  Volume: 405.625
  Hydrophobic surface: 446.142  Hydrophilic surface: 181.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.