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IBS-ZINC02171894

 MMsINC code: MMs01797802
Type: Ionized
Formula: C7H10NO5-
SMILES:   O(C(=O)C(NC(=O)C)C(=O)[O-])CC
InChI:   InChI=1/C7H11NO5/c1-3-13-7(12)5(6(10)11)8-4(2)9/h5H,3H2,1-2H3,(H,8,9)(H,10,11)/p-1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.159 g/mol  logS: -0.76214  SlogP: -2.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835968  Sterimol/B1: 2.56266  Sterimol/B2: 2.72805  Sterimol/B3: 3.84373
  Sterimol/B4: 5.70271  Sterimol/L: 11.9187 
 
 Surface and Volume Properties
  Accessible surface: 390.105  Positive charged surface: 221.939  Negative charged surface: 168.166  Volume: 165
  Hydrophobic surface: 207.777  Hydrophilic surface: 182.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01797801
IBS-ZINC02171894