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ENAMINE-ZINC05510948

 MMsINC code: MMs01618498
Type: Neutral
Formula: C18H20ClNO3
SMILES:   Clc1ccc(OCC(=O)NC(C)c2ccccc2OC)cc1C
InChI:   InChI=1/C18H20ClNO3/c1-12-10-14(8-9-16(12)19)23-11-18(21)20-13(2)15-6-4-5-7-17(15)22-3/h4-10,13H,11H2,1-3H3,(H,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.815 g/mol  logS: -4.64808  SlogP: 4.00872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041482  Sterimol/B1: 2.98408  Sterimol/B2: 3.35842  Sterimol/B3: 4.70685
  Sterimol/B4: 6.41482  Sterimol/L: 18.1472 
 
 Surface and Volume Properties
  Accessible surface: 611.47  Positive charged surface: 364.874  Negative charged surface: 246.595  Volume: 317.25
  Hydrophobic surface: 544.004  Hydrophilic surface: 67.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.