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ENAMINE-ZINC06947787

 MMsINC code: MMs01716436
Type: Neutral
Formula: C19H21ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)NCCCC(=O)Nc1ccccc1OCC
InChI:   InChI=1/C19H21ClN2O3/c1-2-25-17-7-4-3-6-16(17)22-18(23)8-5-13-21-19(24)14-9-11-15(20)12-10-14/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,21,24)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.841 g/mol  logS: -4.72301  SlogP: 3.8874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137367  Sterimol/B1: 1.969  Sterimol/B2: 2.36229  Sterimol/B3: 3.62721
  Sterimol/B4: 8.42476  Sterimol/L: 21.1764 
 
 Surface and Volume Properties
  Accessible surface: 672.022  Positive charged surface: 397.995  Negative charged surface: 274.027  Volume: 343
  Hydrophobic surface: 561.181  Hydrophilic surface: 110.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.