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IBS-ZINC05062801

 MMsINC code: MMs01920374
Type: Ionized
Formula: C21H22ClN2O3+
SMILES:   Clc1cc2c(OC(=O)C=C2c2ccccc2)c(C[NH+]2CCN(CC2)C)c1O
InChI:   InChI=1/C21H21ClN2O3/c1-23-7-9-24(10-8-23)13-17-20(26)18(22)11-16-15(12-19(25)27-21(16)17)14-5-3-2-4-6-14/h2-6,11-12,26H,7-10,13H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=92.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.871 g/mol  logS: -4.81462  SlogP: 1.81029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934122  Sterimol/B1: 2.37034  Sterimol/B2: 3.00638  Sterimol/B3: 4.61426
  Sterimol/B4: 8.44144  Sterimol/L: 17.3215 
 
 Surface and Volume Properties
  Accessible surface: 630.793  Positive charged surface: 414.403  Negative charged surface: 216.389  Volume: 361.25
  Hydrophobic surface: 529.831  Hydrophilic surface: 100.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01920373
IBS-ZINC05062801