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CHEMDIV-ZINC02027843

MMsINC code: MMs00869913

Type: Tautomer
Formula: C14H18N2O4
SMILES:   OC(=O)c1ccccc1NC(=O)CC(=O)NCCCC
InChI:   InChI=1/C14H18N2O4/c1-2-3-8-15-12(17)9-13(18)16-11-7-5-4-6-10(11)14(19)20/h4-7H,2-3,8-9H2,1H3,(H,15,17)(H,16,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.6999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.308 g/mol  logS: -2.65506  SlogP: 1.6297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135599  Sterimol/B1: 2.83526  Sterimol/B2: 2.93923  Sterimol/B3: 4.59394
  Sterimol/B4: 5.08816  Sterimol/L: 18.1631 
 
 Surface and Volume Properties
  Accessible surface: 537.349  Positive charged surface: 367.573  Negative charged surface: 169.776  Volume: 263.25
  Hydrophobic surface: 351.532  Hydrophilic surface: 185.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs00869909
CHEMDIV-ZINC02027843