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ENAMINE-ZINC03606939

 MMsINC code: MMs01522807
Type: Neutral
Formula: C16H16ClNO4
SMILES:   Clc1cc(NC(=O)COc2ccccc2OC)ccc1OC
InChI:   InChI=1/C16H16ClNO4/c1-20-13-8-7-11(9-12(13)17)18-16(19)10-22-15-6-4-3-5-14(15)21-2/h3-9H,10H2,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.76 g/mol  logS: -4.26674  SlogP: 3.3747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145983  Sterimol/B1: 2.46607  Sterimol/B2: 3.04895  Sterimol/B3: 3.07646
  Sterimol/B4: 7.40784  Sterimol/L: 17.9304 
 
 Surface and Volume Properties
  Accessible surface: 579.256  Positive charged surface: 368.956  Negative charged surface: 210.301  Volume: 291.625
  Hydrophobic surface: 512.072  Hydrophilic surface: 67.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.