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IBS-ZINC01241250

 MMsINC code: MMs01763169
Type: Neutral
Formula: C11H14O
SMILES:   O=CC(Cc1ccccc1)CC
InChI:   InChI=1/C11H14O/c1-2-10(9-12)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.232 g/mol  logS: -2.05137  SlogP: 2.45417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113071  Sterimol/B1: 2.79398  Sterimol/B2: 3.56428  Sterimol/B3: 3.85917
  Sterimol/B4: 4.01715  Sterimol/L: 12.3775 
 
 Surface and Volume Properties
  Accessible surface: 379.014  Positive charged surface: 234.802  Negative charged surface: 144.213  Volume: 180.625
  Hydrophobic surface: 319.614  Hydrophilic surface: 59.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.