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PUBCHEM-ZINC02043418

MMsINC code: MMs02864053

Type: Neutral
Formula: C13H17N2O8P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(O)(=O)CCCC(=O)NC(C(O)=O)C
InChI:   InChI=1/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=45.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.259 g/mol  logS: -2.33782  SlogP: 0.4583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030821  Sterimol/B1: 2.08666  Sterimol/B2: 2.90045  Sterimol/B3: 3.81439
  Sterimol/B4: 5.38318  Sterimol/L: 20.755 
 
 Surface and Volume Properties
  Accessible surface: 604.076  Positive charged surface: 322.614  Negative charged surface: 281.462  Volume: 293.125
  Hydrophobic surface: 298.78  Hydrophilic surface: 305.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02864054
PUBCHEM-ZINC02043418