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NCID-ZINC01690864

 MMsINC code: MMs02323066
Type: Neutral
Formula: C10H9NO2
SMILES:   O=C1c2c(NC1=O)c(ccc2)CC
InChI:   InChI=1/C10H9NO2/c1-2-6-4-3-5-7-8(6)11-10(13)9(7)12/h3-5H,2H2,1H3,(H,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -2.71641  SlogP: 1.38377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845881  Sterimol/B1: 2.11972  Sterimol/B2: 3.44589  Sterimol/B3: 4.23744
  Sterimol/B4: 5.66725  Sterimol/L: 10.7222 
 
 Surface and Volume Properties
  Accessible surface: 357.009  Positive charged surface: 195.251  Negative charged surface: 161.758  Volume: 164.875
  Hydrophobic surface: 211.686  Hydrophilic surface: 145.323
 
 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.