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IBS-ZINC05072072

 MMsINC code: MMs01921314
Type: Neutral
Formula: C19H24ClNO3
SMILES:   Clc1cc2c(OC(=O)C=C2CC)c(CN2CCCCC2CC)c1O
InChI:   InChI=1/C19H24ClNO3/c1-3-12-9-17(22)24-19-14(12)10-16(20)18(23)15(19)11-21-8-6-5-7-13(21)4-2/h9-10,13,23H,3-8,11H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=80.6203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.858 g/mol  logS: -5.14354  SlogP: 4.7889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1089  Sterimol/B1: 3.57478  Sterimol/B2: 4.14993  Sterimol/B3: 4.90812
  Sterimol/B4: 6.50663  Sterimol/L: 14.8386 
 
 Surface and Volume Properties
  Accessible surface: 581.643  Positive charged surface: 369.948  Negative charged surface: 211.696  Volume: 334.5
  Hydrophobic surface: 447.016  Hydrophilic surface: 134.627
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01921315
IBS-ZINC05072072