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PUBCHEM-ZINC05378388

 MMsINC code: MMs03251312
Type: Neutral
Formula: C11H14O
SMILES:   o1ccc(\C=C\C=C(C)C)c1C
InChI:   InChI=1/C11H14O/c1-9(2)5-4-6-11-7-8-12-10(11)3/h4-8H,1-3H3/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.232 g/mol  logS: -3.87368  SlogP: 3.56742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189994  Sterimol/B1: 2.07438  Sterimol/B2: 2.37611  Sterimol/B3: 2.51196
  Sterimol/B4: 6.12643  Sterimol/L: 12.3167 
 
 Surface and Volume Properties
  Accessible surface: 403.703  Positive charged surface: 215.494  Negative charged surface: 188.21  Volume: 185.625
  Hydrophobic surface: 387.419  Hydrophilic surface: 16.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.