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OAKWOOD-ZINC02511042

 MMsINC code: MMs02544004
Type: Neutral
Formula: C11H14O2
SMILES:   O(C)c1ccc(cc1C(=O)C)CC
InChI:   InChI=1/C11H14O2/c1-4-9-5-6-11(13-3)10(7-9)8(2)12/h5-7H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.73667  SlogP: 2.46017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713488  Sterimol/B1: 2.07189  Sterimol/B2: 3.43478  Sterimol/B3: 3.43856
  Sterimol/B4: 6.38843  Sterimol/L: 12.0946 
 
 Surface and Volume Properties
  Accessible surface: 403.033  Positive charged surface: 282.528  Negative charged surface: 120.505  Volume: 188.5
  Hydrophobic surface: 340.382  Hydrophilic surface: 62.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.