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PUBCHEM-ZINC04214735

 MMsINC code: MMs03102024
Type: Neutral
Formula: C20H26ClNO3
SMILES:   Clc1ccc(OCC(OCCNC23CC4CC(C2)CC(C3)C4)=O)cc1
InChI:   InChI=1/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2/t14-,15+,16-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.885 g/mol  logS: -5.17114  SlogP: 3.8204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.043972  Sterimol/B1: 3.502  Sterimol/B2: 3.78924  Sterimol/B3: 4.13288
  Sterimol/B4: 5.258  Sterimol/L: 19.6668 
 
 Surface and Volume Properties
  Accessible surface: 629.342  Positive charged surface: 420.039  Negative charged surface: 209.304  Volume: 346.125
  Hydrophobic surface: 572.613  Hydrophilic surface: 56.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03102025
PUBCHEM-ZINC04214735