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MICROSOURCE-ZINC03978565

 MMsINC code: MMs02189232
Type: Neutral
Formula: C15H26O
SMILES:   OC1(C2C(C=C(CC2)C)C(CC1)C(C)C)C
InChI:   InChI=1/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.372 g/mol  logS: -3.54348  SlogP: 3.7759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223713  Sterimol/B1: 2.33121  Sterimol/B2: 3.40241  Sterimol/B3: 3.62517
  Sterimol/B4: 8.11669  Sterimol/L: 10.7935 
 
 Surface and Volume Properties
  Accessible surface: 443.881  Positive charged surface: 321.836  Negative charged surface: 122.045  Volume: 250.75
  Hydrophobic surface: 342.23  Hydrophilic surface: 101.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.