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CHEMDIV-ZINC06838328

 MMsINC code: MMs01045259
Type: Neutral
Formula: C18H17ClN2O4
SMILES:   Clc1cc(NC(=O)Cc2noc3c2cc(cc3)C)c(OC)cc1OC
InChI:   InChI=1/C18H17ClN2O4/c1-10-4-5-15-11(6-10)13(21-25-15)8-18(22)20-14-7-12(19)16(23-2)9-17(14)24-3/h4-7,9H,8H2,1-3H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.797 g/mol  logS: -5.37126  SlogP: 3.98799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121659  Sterimol/B1: 2.07782  Sterimol/B2: 3.34547  Sterimol/B3: 5.47381
  Sterimol/B4: 7.75438  Sterimol/L: 16.4199 
 
 Surface and Volume Properties
  Accessible surface: 615.616  Positive charged surface: 382.765  Negative charged surface: 229.459  Volume: 325
  Hydrophobic surface: 543.984  Hydrophilic surface: 71.632
 
 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.