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PUBCHEM-ZINC05975931

 MMsINC code: MMs03471394
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)=49.7089 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: 0.140671  Sterimol/B1: 3.66796  Sterimol/B2: 3.95458  Sterimol/B3: 4.36661
  Sterimol/B4: 5.89112  Sterimol/L: 13.2946 
 
 Surface and Volume Properties
  Accessible surface: 468.91  Positive charged surface: 250.6  Negative charged surface: 218.31  Volume: 250.75
  Hydrophobic surface: 246.152  Hydrophilic surface: 222.758
 
 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:


MMs03471393
PUBCHEM-ZINC05975931