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CHEMBRIDGE-ZINC04842977

 MMsINC code: MMs00800385
Type: Neutral
Formula: C18H18ClNO4
SMILES:   Clc1cc(OC)c(NC(=O)c2cc(OCC=C)ccc2)cc1OC
InChI:   InChI=1/C18H18ClNO4/c1-4-8-24-13-7-5-6-12(9-13)18(21)20-15-11-16(22-2)14(19)10-17(15)23-3/h4-7,9-11H,1,8H2,2-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.798 g/mol  logS: -4.73653  SlogP: 4.1743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201762  Sterimol/B1: 2.53186  Sterimol/B2: 2.63585  Sterimol/B3: 3.39576
  Sterimol/B4: 9.56903  Sterimol/L: 19.0646 
 
 Surface and Volume Properties
  Accessible surface: 616.082  Positive charged surface: 383.355  Negative charged surface: 232.726  Volume: 321.75
  Hydrophobic surface: 508.27  Hydrophilic surface: 107.812
 
 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.