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ENAMINE-ZINC03455111

 MMsINC code: MMs01453510
Type: Neutral
Formula: C22H24ClNO3
SMILES:   Clc1c2c(cccc2)c(OCC(=O)c2cc(n(CCCOC)c2C)C)cc1
InChI:   InChI=1/C22H24ClNO3/c1-15-13-19(16(2)24(15)11-6-12-26-3)21(25)14-27-22-10-9-20(23)17-7-4-5-8-18(17)22/h4-5,7-10,13H,6,11-12,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.891 g/mol  logS: -5.4551  SlogP: 5.47614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229122  Sterimol/B1: 2.31609  Sterimol/B2: 2.9769  Sterimol/B3: 4.334
  Sterimol/B4: 8.02892  Sterimol/L: 20.7128 
 
 Surface and Volume Properties
  Accessible surface: 684.257  Positive charged surface: 411.496  Negative charged surface: 261.69  Volume: 377.625
  Hydrophobic surface: 636.047  Hydrophilic surface: 48.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.