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AURORAFEINCHEMIE-ZINC04060912

 MMsINC code: MMs00464762
Type: Neutral
Formula: C14H18N2O5
SMILES:   OC(=O)c1ccc(NC(=O)NC(CC(C)C)C(O)=O)cc1
InChI:   InChI=1/C14H18N2O5/c1-8(2)7-11(13(19)20)16-14(21)15-10-5-3-9(4-6-10)12(17)18/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.307 g/mol  logS: -2.95285  SlogP: 2.0056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095918  Sterimol/B1: 2.72414  Sterimol/B2: 2.95638  Sterimol/B3: 4.81366
  Sterimol/B4: 6.37726  Sterimol/L: 16.1728 
 
 Surface and Volume Properties
  Accessible surface: 544.316  Positive charged surface: 330.633  Negative charged surface: 213.682  Volume: 270.625
  Hydrophobic surface: 270.137  Hydrophilic surface: 274.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00464763
AURORAFEINCHEMIE-ZINC04060912