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NCID-ZINC01721975

 MMsINC code: MMs02346554
Type: Neutral
Formula: C10H10O2
SMILES:   Oc1c2c(CCC2=O)ccc1C
InChI:   InChI=1/C10H10O2/c1-6-2-3-7-4-5-8(11)9(7)10(6)12/h2-3,12H,4-5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -1.5541  SlogP: 1.82949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429885  Sterimol/B1: 2.34156  Sterimol/B2: 2.5159  Sterimol/B3: 4.20685
  Sterimol/B4: 4.48755  Sterimol/L: 10.3142 
 
 Surface and Volume Properties
  Accessible surface: 349.701  Positive charged surface: 218.939  Negative charged surface: 130.762  Volume: 159.75
  Hydrophobic surface: 268.067  Hydrophilic surface: 81.634
 
 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.