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PUBCHEM-ZINC05651482

 MMsINC code: MMs03337717
Type: Neutral
Formula: C11H14O2
SMILES:   OC(=O)C(Cc1ccccc1)CC
InChI:   InChI=1/C11H14O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,12,13)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.01466  SlogP: 2.33987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110021  Sterimol/B1: 2.34153  Sterimol/B2: 3.67545  Sterimol/B3: 4.10379
  Sterimol/B4: 4.24689  Sterimol/L: 12.3792 
 
 Surface and Volume Properties
  Accessible surface: 380.849  Positive charged surface: 242.298  Negative charged surface: 138.551  Volume: 186
  Hydrophobic surface: 295.993  Hydrophilic surface: 84.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03337718
PUBCHEM-ZINC05651482