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IBS-ZINC05119049

 MMsINC code: MMs01923342
Type: Neutral
Formula: C20H26ClNO3
SMILES:   Clc1cc2c(OC(=O)C=C2CCC)c(CN2CCCCC2CC)c1O
InChI:   InChI=1/C20H26ClNO3/c1-3-7-13-10-18(23)25-20-15(13)11-17(21)19(24)16(20)12-22-9-6-5-8-14(22)4-2/h10-11,14,24H,3-9,12H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=80.2778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.885 g/mol  logS: -5.65876  SlogP: 5.179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861189  Sterimol/B1: 3.84647  Sterimol/B2: 3.89351  Sterimol/B3: 5.32722
  Sterimol/B4: 6.08508  Sterimol/L: 15.8807 
 
 Surface and Volume Properties
  Accessible surface: 613.349  Positive charged surface: 397.369  Negative charged surface: 215.98  Volume: 350.375
  Hydrophobic surface: 478.56  Hydrophilic surface: 134.789
 
 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


MMs01923343
IBS-ZINC05119049