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MAYBRIDGE-ZINC00159354

 MMsINC code: MMs02143776
Type: Ionized
Formula: C11H14NO4-
SMILES:   o1cccc1C(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C11H15NO4/c1-3-7(2)9(11(14)15)12-10(13)8-5-4-6-16-8/h4-7,9H,3H2,1-2H3,(H,12,13)(H,14,15)/p-1/t7-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.236 g/mol  logS: -2.78484  SlogP: 0.174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109686  Sterimol/B1: 2.45541  Sterimol/B2: 3.41078  Sterimol/B3: 3.69376
  Sterimol/B4: 6.10001  Sterimol/L: 13.8342 
 
 Surface and Volume Properties
  Accessible surface: 440.003  Positive charged surface: 234.667  Negative charged surface: 205.336  Volume: 213.25
  Hydrophobic surface: 284.991  Hydrophilic surface: 155.012
 
 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:


MMs02143775
MAYBRIDGE-ZINC00159354