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BACHEM-ZINC01731781

 MMsINC code: MMs00482600
Type: Ionized
Formula: C10H18NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CCC)C(=O)[O-]
InChI:   InChI=1/C10H19NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.257 g/mol  logS: -2.12205  SlogP: 0.4297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114935  Sterimol/B1: 2.49207  Sterimol/B2: 3.437  Sterimol/B3: 3.8127
  Sterimol/B4: 7.17812  Sterimol/L: 12.3055 
 
 Surface and Volume Properties
  Accessible surface: 450.772  Positive charged surface: 297.228  Negative charged surface: 153.544  Volume: 214.25
  Hydrophobic surface: 265.216  Hydrophilic surface: 185.556
 
 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:


MMs00482599
BACHEM-ZINC01731781