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AURORAFEINCHEMIE-ZINC02386596

 MMsINC code: MMs00452818
Type: Ionized
Formula: C12H14NO4-
SMILES:   O(C(C)(C)C)C(=O)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.247 g/mol  logS: -2.87527  SlogP: 1.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500356  Sterimol/B1: 2.37772  Sterimol/B2: 2.88926  Sterimol/B3: 4.746
  Sterimol/B4: 4.92007  Sterimol/L: 15.2706 
 
 Surface and Volume Properties
  Accessible surface: 464.221  Positive charged surface: 262.901  Negative charged surface: 201.32  Volume: 227
  Hydrophobic surface: 284.33  Hydrophilic surface: 179.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00452817
AURORAFEINCHEMIE-ZINC02386596