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ENAMINE-ZINC03271845

 MMsINC code: MMs01343028
Type: Neutral
Formula: C19H18ClNO3
SMILES:   Clc1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C19H18ClNO3/c20-15-8-3-7-14(11-15)19(23)24-12-18(22)21-17-10-4-6-13-5-1-2-9-16(13)17/h1-3,5,7-9,11,17H,4,6,10,12H2,(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.81 g/mol  logS: -5.34223  SlogP: 3.78607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545533  Sterimol/B1: 2.46564  Sterimol/B2: 2.73749  Sterimol/B3: 5.62498
  Sterimol/B4: 7.32784  Sterimol/L: 17.2488 
 
 Surface and Volume Properties
  Accessible surface: 600.986  Positive charged surface: 325.977  Negative charged surface: 275.009  Volume: 319
  Hydrophobic surface: 525.584  Hydrophilic surface: 75.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.