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ACROSORGANICS-ZINC00132913

 MMsINC code: MMs00004393
Type: Neutral
Formula: C9H10O2
SMILES:   OC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.177 g/mol  logS: -2.34342  SlogP: 1.94717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590463  Sterimol/B1: 2.05854  Sterimol/B2: 3.42185  Sterimol/B3: 3.46793
  Sterimol/B4: 3.89695  Sterimol/L: 11.9433 
 
 Surface and Volume Properties
  Accessible surface: 345.164  Positive charged surface: 204.677  Negative charged surface: 140.487  Volume: 152.125
  Hydrophobic surface: 226.265  Hydrophilic surface: 118.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00004394
ACROSORGANICS-ZINC00132913