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NCID-ZINC01694468

 MMsINC code: MMs02325653
Type: Ionized
Formula: C7H9NO6-2
SMILES:   O(CC)C(=O)NC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H11NO6/c1-2-14-7(13)8-4(6(11)12)3-5(9)10/h4H,2-3H2,1H3,(H,8,13)(H,9,10)(H,11,12)/p-2/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.15 g/mol  logS: -0.56164  SlogP: -3.009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629004  Sterimol/B1: 3.10314  Sterimol/B2: 3.12366  Sterimol/B3: 3.6694
  Sterimol/B4: 5.10598  Sterimol/L: 12.0377 
 
 Surface and Volume Properties
  Accessible surface: 389.78  Positive charged surface: 203.256  Negative charged surface: 186.524  Volume: 166.875
  Hydrophobic surface: 154.703  Hydrophilic surface: 235.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02325652
NCID-ZINC01694468