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PUBCHEM-ZINC05134240

 MMsINC code: MMs03209197
Type: Ionized
Formula: C10H16NO4-
SMILES:   O=C([O-])C1[NH2+]CCC(C1)CCCC(=O)[O-]
InChI:   InChI=1/C10H17NO4/c12-9(13)3-1-2-7-4-5-11-8(6-7)10(14)15/h7-8,11H,1-6H2,(H,12,13)(H,14,15)/p-1/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -1.07329  SlogP: -3.0015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709793  Sterimol/B1: 2.57779  Sterimol/B2: 2.95381  Sterimol/B3: 3.40904
  Sterimol/B4: 5.7251  Sterimol/L: 14.06 
 
 Surface and Volume Properties
  Accessible surface: 419.257  Positive charged surface: 269.894  Negative charged surface: 149.363  Volume: 203.25
  Hydrophobic surface: 203.245  Hydrophilic surface: 216.012
 
 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:


MMs03209196
PUBCHEM-ZINC05134240