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PUBCHEM-ZINC03644992

 MMsINC code: MMs03032583
Type: Neutral
Formula: C13H13NO6
SMILES:   O(C)c1c([N+](=O)[O-])cc(cc1O)C=C(C(=O)C)C(=O)C
InChI:   InChI=1/C13H13NO6/c1-7(15)10(8(2)16)4-9-5-11(14(18)19)13(20-3)12(17)6-9/h4-6,17H,1-3H3

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Potential Energy
Epot(MMFF94)=104.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.248 g/mol  logS: -3.02993  SlogP: 1.8704  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456673  Sterimol/B1: 2.35957  Sterimol/B2: 3.30699  Sterimol/B3: 3.43145
  Sterimol/B4: 6.94461  Sterimol/L: 14.1459 
 
 Surface and Volume Properties
  Accessible surface: 469.054  Positive charged surface: 248.458  Negative charged surface: 220.596  Volume: 243.125
  Hydrophobic surface: 281.406  Hydrophilic surface: 187.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.