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NCID-ZINC01687472

 MMsINC code: MMs02320163
Type: Ionized
Formula: C6H10NO4-
SMILES:   O(C(C(NC=O)C(=O)[O-])C)C
InChI:   InChI=1/C6H11NO4/c1-4(11-2)5(6(9)10)7-3-8/h3-5H,1-2H3,(H,7,8)(H,9,10)/p-1/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.149 g/mol  logS: -0.38553  SlogP: -2.1142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307004  Sterimol/B1: 1.97122  Sterimol/B2: 2.87188  Sterimol/B3: 3.99074
  Sterimol/B4: 6.28674  Sterimol/L: 9.13475 
 
 Surface and Volume Properties
  Accessible surface: 331.593  Positive charged surface: 221.492  Negative charged surface: 110.101  Volume: 147
  Hydrophobic surface: 162.656  Hydrophilic surface: 168.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02320162
NCID-ZINC01687472