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NCID-ZINC01847229

 MMsINC code: MMs02371230
Type: Neutral
Formula: C9H8O2
SMILES:   Oc1c2c(CCC2=O)ccc1
InChI:   InChI=1/C9H8O2/c10-7-3-1-2-6-4-5-8(11)9(6)7/h1-3,10H,4-5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.161 g/mol  logS: -1.39363  SlogP: 1.52107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489244  Sterimol/B1: 2.37107  Sterimol/B2: 2.48287  Sterimol/B3: 2.99731
  Sterimol/B4: 5.52158  Sterimol/L: 9.39528 
 
 Surface and Volume Properties
  Accessible surface: 326.205  Positive charged surface: 196.38  Negative charged surface: 129.825  Volume: 141.125
  Hydrophobic surface: 237.121  Hydrophilic surface: 89.084
 
 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.