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IBS-ZINC01874065

 MMsINC code: MMs01779419
Type: Neutral
Formula: C20H26ClNO3
SMILES:   Clc1cc2c(OC(=O)C=C2CCCC)c(CN2CC(CCC2)C)c1O
InChI:   InChI=1/C20H26ClNO3/c1-3-4-7-14-9-18(23)25-20-15(14)10-17(21)19(24)16(20)12-22-8-5-6-13(2)11-22/h9-10,13,24H,3-8,11-12H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=71.5085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.885 g/mol  logS: -5.84677  SlogP: 5.0365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543768  Sterimol/B1: 2.96946  Sterimol/B2: 4.19185  Sterimol/B3: 5.40124
  Sterimol/B4: 5.49413  Sterimol/L: 18.5651 
 
 Surface and Volume Properties
  Accessible surface: 626.094  Positive charged surface: 409.542  Negative charged surface: 216.552  Volume: 350.875
  Hydrophobic surface: 486.533  Hydrophilic surface: 139.561
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01779420
IBS-ZINC01874065