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CHEMBRIDGE-ZINC02837243

 MMsINC code: MMs00723189
Type: Tautomer
Formula: C11H11NO5
SMILES:   O(C)c1cc(ccc1O)\C=C(\[N+](=O)[O-])/C(=O)C
InChI:   InChI=1/C11H11NO5/c1-7(13)9(12(15)16)5-8-3-4-10(14)11(6-8)17-2/h3-6,14H,1-2H3/b9-5-

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Potential Energy
Epot(MMFF94)=95.3037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.211 g/mol  logS: -2.71766  SlogP: 1.6074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0811208  Sterimol/B1: 2.49359  Sterimol/B2: 3.03654  Sterimol/B3: 4.30507
  Sterimol/B4: 5.87831  Sterimol/L: 12.179 
 
 Surface and Volume Properties
  Accessible surface: 429.939  Positive charged surface: 254.806  Negative charged surface: 175.133  Volume: 205.625
  Hydrophobic surface: 267.2  Hydrophilic surface: 162.739
 
 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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Parent related molecule:


MMs00723188
CHEMBRIDGE-ZINC02837243