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CHEMBRIDGE-ZINC02075801

 MMsINC code: MMs00701566
Type: Neutral
Formula: C22H22N2O4
SMILES:   o1cccc1CNC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1
InChI:   InChI=1/C22H22N2O4/c25-21(23-15-19-12-7-13-27-19)20(14-17-8-3-1-4-9-17)24-22(26)28-16-18-10-5-2-6-11-18/h1-13,20H,14-16H2,(H,23,25)(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -5.12924  SlogP: 3.96627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498592  Sterimol/B1: 2.25523  Sterimol/B2: 3.04524  Sterimol/B3: 3.75927
  Sterimol/B4: 9.07402  Sterimol/L: 19.7363 
 
 Surface and Volume Properties
  Accessible surface: 677.048  Positive charged surface: 381.89  Negative charged surface: 295.159  Volume: 368.875
  Hydrophobic surface: 574.853  Hydrophilic surface: 102.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.