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PUBCHEM-ZINC02062603

 MMsINC code: MMs02868018
Type: Neutral
Formula: C18H20ClNO3
SMILES:   Clc1cc(NC(=O)c2ccc(OCCCC)cc2)ccc1OC
InChI:   InChI=1/C18H20ClNO3/c1-3-4-11-23-15-8-5-13(6-9-15)18(21)20-14-7-10-17(22-2)16(19)12-14/h5-10,12H,3-4,11H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.815 g/mol  logS: -5.23412  SlogP: 4.7798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118931  Sterimol/B1: 2.56143  Sterimol/B2: 2.83037  Sterimol/B3: 3.26306
  Sterimol/B4: 5.71294  Sterimol/L: 21.4159 
 
 Surface and Volume Properties
  Accessible surface: 622.859  Positive charged surface: 386.913  Negative charged surface: 235.945  Volume: 317.125
  Hydrophobic surface: 552.618  Hydrophilic surface: 70.241
 
 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.