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NCID-ZINC04984561

 MMsINC code: MMs02424413
Type: Neutral
Formula: C15H26O2
SMILES:   OC12CC(CCC1(CCC(O)C2C)C)C(C)=C
InChI:   InChI=1/C15H26O2/c1-10(2)12-5-7-14(4)8-6-13(16)11(3)15(14,17)9-12/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.371 g/mol  logS: -2.69709  SlogP: 2.8908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331177  Sterimol/B1: 2.14346  Sterimol/B2: 2.37307  Sterimol/B3: 5.64921
  Sterimol/B4: 6.04831  Sterimol/L: 11.4691 
 
 Surface and Volume Properties
  Accessible surface: 427.313  Positive charged surface: 311.632  Negative charged surface: 115.681  Volume: 256.5
  Hydrophobic surface: 320.738  Hydrophilic surface: 106.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.