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NCID-ZINC01631046

 MMsINC code: MMs02276104
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1056 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: 0.285103  Sterimol/B1: 2.39991  Sterimol/B2: 2.99692  Sterimol/B3: 4.03847
  Sterimol/B4: 6.12498  Sterimol/L: 10.3675 
 
 Surface and Volume Properties
  Accessible surface: 360.599  Positive charged surface: 204.129  Negative charged surface: 156.47  Volume: 176.25
  Hydrophobic surface: 127.199  Hydrophilic surface: 233.4
 
 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:


MMs02276103
NCID-ZINC01631046