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PUBCHEM-ZINC02046788

 MMsINC code: MMs02865121
Type: Ionized
Formula: C8H12NO4-
SMILES:   O=C([O-])C(CCCC([NH3+])C(=O)[O-])=C
InChI:   InChI=1/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13)/p-1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: -0.56137  SlogP: -3.1768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134773  Sterimol/B1: 2.18648  Sterimol/B2: 2.38793  Sterimol/B3: 4.46025
  Sterimol/B4: 4.51684  Sterimol/L: 12.6467 
 
 Surface and Volume Properties
  Accessible surface: 385.426  Positive charged surface: 217.3  Negative charged surface: 168.126  Volume: 173.375
  Hydrophobic surface: 127.144  Hydrophilic surface: 258.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs02865120
PUBCHEM-ZINC02046788