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NCID-ZINC01665717

 MMsINC code: MMs02301862
Type: Ionized
Formula: C8H14NO4-
SMILES:   O(CC)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C8H15NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11)/p-1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.06941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -1.15418  SlogP: -0.493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123095  Sterimol/B1: 3.18301  Sterimol/B2: 3.45806  Sterimol/B3: 3.559
  Sterimol/B4: 4.43942  Sterimol/L: 12.5958 
 
 Surface and Volume Properties
  Accessible surface: 403.85  Positive charged surface: 257.965  Negative charged surface: 145.885  Volume: 180.75
  Hydrophobic surface: 221.303  Hydrophilic surface: 182.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02301861
NCID-ZINC01665717