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ACROSORGANICS-ZINC00153817

 MMsINC code: MMs00004833
Type: Tautomer
Formula: C10H7NO6
SMILES:   OC(=O)c1cccc(/C(=C\O)/C=O)c1[N+](=O)[O-]
InChI:   InChI=1/C10H7NO6/c12-4-6(5-13)7-2-1-3-8(10(14)15)9(7)11(16)17/h1-5,12H,(H,14,15)/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.167 g/mol  logS: -2.04131  SlogP: 1.3908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125935  Sterimol/B1: 2.54141  Sterimol/B2: 3.42736  Sterimol/B3: 3.90189
  Sterimol/B4: 6.66369  Sterimol/L: 12.0895 
 
 Surface and Volume Properties
  Accessible surface: 398.505  Positive charged surface: 199.43  Negative charged surface: 199.074  Volume: 190.25
  Hydrophobic surface: 158.353  Hydrophilic surface: 240.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs00004832
ACROSORGANICS-ZINC00153817