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NCID-ZINC01639630

MMsINC code: MMs02281802

Type: Ionized
Formula: C16H13N2O6-
SMILES:   O(C(=O)NCC(=O)Nc1cc(C(=O)[O-])c(O)cc1)c1ccccc1
InChI:   InChI=1/C16H14N2O6/c19-13-7-6-10(8-12(13)15(21)22)18-14(20)9-17-16(23)24-11-4-2-1-3-5-11/h1-8,19H,9H2,(H,17,23)(H,18,20)(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.2969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.288 g/mol  logS: -3.43659  SlogP: 0.4828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266435  Sterimol/B1: 3.63505  Sterimol/B2: 3.6554  Sterimol/B3: 4.29649
  Sterimol/B4: 5.00065  Sterimol/L: 19.589 
 
 Surface and Volume Properties
  Accessible surface: 576.977  Positive charged surface: 296.977  Negative charged surface: 279.999  Volume: 289.125
  Hydrophobic surface: 346.983  Hydrophilic surface: 229.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs02281801
NCID-ZINC01639630