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NCID-ZINC01640622

 MMsINC code: MMs02282638
Type: Neutral
Formula: C10H10O2
SMILES:   O1c2c(cccc2)C(=O)CC1C
InChI:   InChI=1/C10H10O2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-5,7H,6H2,1H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -2.09814  SlogP: 2.0403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453977  Sterimol/B1: 2.89679  Sterimol/B2: 2.90271  Sterimol/B3: 3.25754
  Sterimol/B4: 5.45271  Sterimol/L: 11.1057 
 
 Surface and Volume Properties
  Accessible surface: 346.06  Positive charged surface: 210.901  Negative charged surface: 135.159  Volume: 162.125
  Hydrophobic surface: 275.995  Hydrophilic surface: 70.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.