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NCID-ZINC01720044

 MMsINC code: MMs02345035
Type: Ionized
Formula: C9H14NO4-
SMILES:   O(C=C)C(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C9H15NO4/c1-4-6(3)7(8(11)12)10-9(13)14-5-2/h5-7H,2,4H2,1,3H3,(H,10,13)(H,11,12)/p-1/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.214 g/mol  logS: -1.51364  SlogP: 0.0207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114585  Sterimol/B1: 2.38926  Sterimol/B2: 3.20389  Sterimol/B3: 3.66367
  Sterimol/B4: 6.48551  Sterimol/L: 13.441 
 
 Surface and Volume Properties
  Accessible surface: 421.332  Positive charged surface: 233.296  Negative charged surface: 188.036  Volume: 195.25
  Hydrophobic surface: 217.646  Hydrophilic surface: 203.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs02345034
NCID-ZINC01720044