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ENAMINE-ZINC06789609

 MMsINC code: MMs01698936
Type: Neutral
Formula: C19H20ClNO3
SMILES:   Clc1ccc(cc1)C(=O)NC(C(C)C)c1cc2OCCOc2cc1
InChI:   InChI=1/C19H20ClNO3/c1-12(2)18(21-19(22)13-3-6-15(20)7-4-13)14-5-8-16-17(11-14)24-10-9-23-16/h3-8,11-12,18H,9-10H2,1-2H3,(H,21,22)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.826 g/mol  logS: -5.01355  SlogP: 4.3338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707806  Sterimol/B1: 2.31804  Sterimol/B2: 3.01565  Sterimol/B3: 3.79295
  Sterimol/B4: 8.19819  Sterimol/L: 17.2377 
 
 Surface and Volume Properties
  Accessible surface: 587.769  Positive charged surface: 342.585  Negative charged surface: 245.184  Volume: 323.875
  Hydrophobic surface: 510.012  Hydrophilic surface: 77.757
 
 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.