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PUBCHEM-ZINC00514110

 MMsINC code: MMs02697562
Type: Neutral
Formula: C18H20ClNO3
SMILES:   Clc1cc(NC(=O)c2ccc(OCC(C)C)cc2)c(OC)cc1
InChI:   InChI=1/C18H20ClNO3/c1-12(2)11-23-15-7-4-13(5-8-15)18(21)20-16-10-14(19)6-9-17(16)22-3/h4-10,12H,11H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.815 g/mol  logS: -4.92067  SlogP: 4.6357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025112  Sterimol/B1: 2.07151  Sterimol/B2: 4.54045  Sterimol/B3: 5.10985
  Sterimol/B4: 5.49283  Sterimol/L: 18.3433 
 
 Surface and Volume Properties
  Accessible surface: 616.586  Positive charged surface: 374.9  Negative charged surface: 241.687  Volume: 317.875
  Hydrophobic surface: 528.978  Hydrophilic surface: 87.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.