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PUBCHEM-ZINC04203154

 MMsINC code: MMs03099436
Type: Ionized
Formula: C9H14NO4-
SMILES:   O=C([O-])C1C(CC)C([NH2+]C1C)C(=O)[O-]
InChI:   InChI=1/C9H15NO4/c1-3-5-6(8(11)12)4(2)10-7(5)9(13)14/h4-7,10H,3H2,1-2H3,(H,11,12)(H,13,14)/p-1/t4-,5+,6+,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.214 g/mol  logS: -0.99696  SlogP: -3.5373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219057  Sterimol/B1: 2.96253  Sterimol/B2: 3.0344  Sterimol/B3: 3.90876
  Sterimol/B4: 6.38496  Sterimol/L: 10.5593 
 
 Surface and Volume Properties
  Accessible surface: 371.506  Positive charged surface: 222.751  Negative charged surface: 148.756  Volume: 184
  Hydrophobic surface: 181.002  Hydrophilic surface: 190.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03099435
PUBCHEM-ZINC04203154