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NCID-ZINC04774241

 MMsINC code: MMs02403694
Type: Neutral
Formula: C12H13NO3
SMILES:   O(C(=O)/C(=C/Nc1ccccc1)/C(=O)C)C
InChI:   InChI=1/C12H13NO3/c1-9(14)11(12(15)16-2)8-13-10-6-4-3-5-7-10/h3-8,13H,1-2H3/b11-8-

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Potential Energy
Epot(MMFF94)=62.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -2.21038  SlogP: 1.7444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293845  Sterimol/B1: 2.95606  Sterimol/B2: 2.98957  Sterimol/B3: 3.1109
  Sterimol/B4: 6.53129  Sterimol/L: 13.1249 
 
 Surface and Volume Properties
  Accessible surface: 446.376  Positive charged surface: 259.526  Negative charged surface: 186.85  Volume: 214.25
  Hydrophobic surface: 366.049  Hydrophilic surface: 80.327
 
 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.