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PUBCHEM-ZINC04521726

 MMsINC code: MMs03127906
Type: Neutral
Formula: C12H13NO9
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8+,9-,10-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=122.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.234 g/mol  logS: -1.78592  SlogP: -1.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871182  Sterimol/B1: 2.74128  Sterimol/B2: 3.22834  Sterimol/B3: 3.9843
  Sterimol/B4: 6.35875  Sterimol/L: 14.3172 
 
 Surface and Volume Properties
  Accessible surface: 500.793  Positive charged surface: 269.86  Negative charged surface: 230.932  Volume: 247.625
  Hydrophobic surface: 205.916  Hydrophilic surface: 294.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03127907
PUBCHEM-ZINC04521726