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FDA-ZINC00000137

 MMsINC code: MMs01724738
Type: Ionized
Formula: C18H23ClNO+
SMILES:   Clc1ccc(cc1)C(OCC[NH+](C)C)(C)c1ccccc1
InChI:   InChI=1/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.841 g/mol  logS: -4.20398  SlogP: 3.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259381  Sterimol/B1: 1.969  Sterimol/B2: 5.47809  Sterimol/B3: 6.69339
  Sterimol/B4: 7.47684  Sterimol/L: 11.8608 
 
 Surface and Volume Properties
  Accessible surface: 560.122  Positive charged surface: 367.505  Negative charged surface: 192.617  Volume: 316
  Hydrophobic surface: 499.559  Hydrophilic surface: 60.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01724737
FDA-ZINC00000137