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IBS-ZINC05092541

 MMsINC code: MMs01921956
Type: Neutral
Formula: C17H22ClNO3
SMILES:   Clc1cc2c(OC(=O)C=C2CCC)c(CN(CC)CC)c1O
InChI:   InChI=1/C17H22ClNO3/c1-4-7-11-8-15(20)22-17-12(11)9-14(18)16(21)13(17)10-19(5-2)6-3/h8-9,21H,4-7,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=73.9888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.82 g/mol  logS: -5.03005  SlogP: 4.2563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784772  Sterimol/B1: 3.41027  Sterimol/B2: 3.92512  Sterimol/B3: 5.47778
  Sterimol/B4: 5.57023  Sterimol/L: 15.795 
 
 Surface and Volume Properties
  Accessible surface: 558.722  Positive charged surface: 341.601  Negative charged surface: 217.122  Volume: 310.25
  Hydrophobic surface: 403.296  Hydrophilic surface: 155.426
 
 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


MMs01921957
IBS-ZINC05092541