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PUBCHEM-ZINC05761672

 MMsINC code: MMs03374982
Type: Neutral
Formula: C13H20O
SMILES:   Oc1c(cccc1C(C)C)C(C)(C)C
InChI:   InChI=1/C13H20O/c1-9(2)10-7-6-8-11(12(10)14)13(3,4)5/h6-9,14H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -3.91997  SlogP: 3.8131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157744  Sterimol/B1: 2.38632  Sterimol/B2: 3.22848  Sterimol/B3: 4.86077
  Sterimol/B4: 5.21011  Sterimol/L: 11.7476 
 
 Surface and Volume Properties
  Accessible surface: 419.036  Positive charged surface: 280.858  Negative charged surface: 138.178  Volume: 218
  Hydrophobic surface: 307.779  Hydrophilic surface: 111.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.