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IBS-ZINC05025464

 MMsINC code: MMs01913673
Type: Neutral
Formula: C18H22ClNO3
SMILES:   Clc1cc2c(OC(=O)C=C2CCC)c(CN2CCCCC2)c1O
InChI:   InChI=1/C18H22ClNO3/c1-2-6-12-9-16(21)23-18-13(12)10-15(19)17(22)14(18)11-20-7-4-3-5-8-20/h9-10,22H,2-8,11H2,1H3

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Potential Energy
Epot(MMFF94)=67.1792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.831 g/mol  logS: -5.12978  SlogP: 4.4004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746437  Sterimol/B1: 3.40846  Sterimol/B2: 3.80341  Sterimol/B3: 4.91304
  Sterimol/B4: 6.06427  Sterimol/L: 16.1668 
 
 Surface and Volume Properties
  Accessible surface: 566.362  Positive charged surface: 365.798  Negative charged surface: 200.565  Volume: 316.875
  Hydrophobic surface: 449.931  Hydrophilic surface: 116.431
 
 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


MMs01913674
IBS-ZINC05025464