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IBS-ZINC01861279

 MMsINC code: MMs01779060
Type: Neutral
Formula: C19H24ClNO3
SMILES:   Clc1cc2c(OC(=O)C=C2CCCC)c(CN2CCCCC2)c1O
InChI:   InChI=1/C19H24ClNO3/c1-2-3-7-13-10-17(22)24-19-14(13)11-16(20)18(23)15(19)12-21-8-5-4-6-9-21/h10-11,23H,2-9,12H2,1H3

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Potential Energy
Epot(MMFF94)=67.0956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.858 g/mol  logS: -5.645  SlogP: 4.7905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630991  Sterimol/B1: 3.06732  Sterimol/B2: 4.08288  Sterimol/B3: 5.3407
  Sterimol/B4: 5.55958  Sterimol/L: 17.4415 
 
 Surface and Volume Properties
  Accessible surface: 602.112  Positive charged surface: 394.916  Negative charged surface: 207.196  Volume: 332.875
  Hydrophobic surface: 483.458  Hydrophilic surface: 118.654
 
 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


MMs01779061
IBS-ZINC01861279