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NCID-ZINC04774240

 MMsINC code: MMs02403693
Type: Neutral
Formula: C12H11NO3
SMILES:   O1CCC(=O)\C(=C/Nc2ccccc2)\C1=O
InChI:   InChI=1/C12H11NO3/c14-11-6-7-16-12(15)10(11)8-13-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2/b10-8+

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Potential Energy
Epot(MMFF94)=54.3913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.23378  SlogP: 1.4984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0144078  Sterimol/B1: 2.80432  Sterimol/B2: 2.85818  Sterimol/B3: 3.93373
  Sterimol/B4: 4.34874  Sterimol/L: 14.1939 
 
 Surface and Volume Properties
  Accessible surface: 416.734  Positive charged surface: 232.601  Negative charged surface: 184.133  Volume: 202.625
  Hydrophobic surface: 318.381  Hydrophilic surface: 98.353
 
 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.