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NCID-ZINC01631045

 MMsINC code: MMs02276102
Type: Ionized
Formula: C8H14NO4-
SMILES:   O=C([O-])C([NH3+])C(C(C)C)CC(=O)[O-]
InChI:   InChI=1/C8H15NO4/c1-4(2)5(3-6(10)11)7(9)8(12)13/h4-5,7H,3,9H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.15932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -1.08599  SlogP: -3.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26774  Sterimol/B1: 2.06852  Sterimol/B2: 4.24454  Sterimol/B3: 4.70538
  Sterimol/B4: 6.18799  Sterimol/L: 9.27173 
 
 Surface and Volume Properties
  Accessible surface: 361.572  Positive charged surface: 211.646  Negative charged surface: 149.926  Volume: 174.75
  Hydrophobic surface: 134.016  Hydrophilic surface: 227.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs02276101
NCID-ZINC01631045