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NCID-ZINC05368549

 MMsINC code: MMs02454895
Type: Ionized
Formula: C14H15NO6-2
SMILES:   O=C1N(C(CCC(=O)[O-])C(=O)[O-])C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C14H17NO6/c16-9(17)4-3-8(14(20)21)15-12(18)10-6-1-2-7(5-6)11(10)13(15)19/h6-8,10-11H,1-5H2,(H,16,17)(H,20,21)/p-2/t6-,7+,8-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=90.9469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.275 g/mol  logS: -2.2985  SlogP: -2.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13773  Sterimol/B1: 2.7263  Sterimol/B2: 4.92326  Sterimol/B3: 5.33466
  Sterimol/B4: 5.41887  Sterimol/L: 13.1538 
 
 Surface and Volume Properties
  Accessible surface: 477.185  Positive charged surface: 247.341  Negative charged surface: 229.844  Volume: 252.375
  Hydrophobic surface: 240.595  Hydrophilic surface: 236.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs02454894
NCID-ZINC05368549