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FDA-ZINC00000106

 MMsINC code: MMs01724732
Type: Ionized
Formula: C14H23ClNO2+
SMILES:   Clc1ccc(cc1OCC(O)C[NH2+]C(C)(C)C)C
InChI:   InChI=1/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.796 g/mol  logS: -3.16511  SlogP: 1.75002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466325  Sterimol/B1: 2.14923  Sterimol/B2: 3.57547  Sterimol/B3: 3.57758
  Sterimol/B4: 7.73076  Sterimol/L: 16.1471 
 
 Surface and Volume Properties
  Accessible surface: 544.312  Positive charged surface: 350.998  Negative charged surface: 193.314  Volume: 280.625
  Hydrophobic surface: 452.746  Hydrophilic surface: 91.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01724731
FDA-ZINC00000106