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VITASM-ZINC04723954

 MMsINC code: MMs03960826
Type: Neutral
Formula: C13H18N2O4
SMILES:   O(C)c1ccc(NC(=O)C(=O)NC(CC)CO)cc1
InChI:   InChI=1/C13H18N2O4/c1-3-9(8-16)14-12(17)13(18)15-10-4-6-11(19-2)7-5-10/h4-7,9,16H,3,8H2,1-2H3,(H,14,17)(H,15,18)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -2.13636  SlogP: 0.5208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475469  Sterimol/B1: 2.16261  Sterimol/B2: 2.43302  Sterimol/B3: 4.24974
  Sterimol/B4: 6.16017  Sterimol/L: 16.7765 
 
 Surface and Volume Properties
  Accessible surface: 511.778  Positive charged surface: 374.833  Negative charged surface: 136.945  Volume: 253.625
  Hydrophobic surface: 358.038  Hydrophilic surface: 153.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.