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NCID-ZINC01665722

 MMsINC code: MMs02301868
Type: Ionized
Formula: C10H18NO4-
SMILES:   O(CC(C)C)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C10H19NO4/c1-6(2)5-15-10(14)11-8(7(3)4)9(12)13/h6-8H,5H2,1-4H3,(H,11,14)(H,12,13)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.32888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.257 g/mol  logS: -1.55772  SlogP: 0.1431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796464  Sterimol/B1: 2.51785  Sterimol/B2: 3.30659  Sterimol/B3: 3.42491
  Sterimol/B4: 5.45247  Sterimol/L: 13.8051 
 
 Surface and Volume Properties
  Accessible surface: 459.349  Positive charged surface: 301.771  Negative charged surface: 157.578  Volume: 216.625
  Hydrophobic surface: 266.237  Hydrophilic surface: 193.112
 
 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:


MMs02301867
NCID-ZINC01665722