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PUBCHEM-ZINC02745513

 MMsINC code: MMs02915385
Type: Neutral
Formula: C13H15NO3
SMILES:   O(C(=O)CNC(=O)\C=C\c1ccccc1)CC
InChI:   InChI=1/C13H15NO3/c1-2-17-13(16)10-14-12(15)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,14,15)/b9-8+

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Potential Energy
Epot(MMFF94)=40.6425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.77221  SlogP: 1.3791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00661497  Sterimol/B1: 2.3753  Sterimol/B2: 2.3758  Sterimol/B3: 4.04562
  Sterimol/B4: 4.14591  Sterimol/L: 18.105 
 
 Surface and Volume Properties
  Accessible surface: 502.722  Positive charged surface: 306.59  Negative charged surface: 196.132  Volume: 233.875
  Hydrophobic surface: 378.208  Hydrophilic surface: 124.514
 
 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.