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ASINEX-ZINC04520797

 MMsINC code: MMs00348466
Type: Neutral
Formula: C9H10O2
SMILES:   Oc1c(cc(cc1C)C)C=O
InChI:   InChI=1/C9H10O2/c1-6-3-7(2)9(11)8(4-6)5-10/h3-5,11H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.177 g/mol  logS: -1.66343  SlogP: 1.82154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436954  Sterimol/B1: 2.37575  Sterimol/B2: 2.49961  Sterimol/B3: 3.76745
  Sterimol/B4: 6.06639  Sterimol/L: 9.29563 
 
 Surface and Volume Properties
  Accessible surface: 343.004  Positive charged surface: 215.454  Negative charged surface: 127.549  Volume: 152.625
  Hydrophobic surface: 245.391  Hydrophilic surface: 97.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.