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PUBCHEM-ZINC06382379

 MMsINC code: MMs03697284
Type: Ionized
Formula: C17H23ClNO+
SMILES:   Clc1c2c(cccc2)c(cc1)C(O)CC[NH+](CC)CC
InChI:   InChI=1/C17H22ClNO/c1-3-19(4-2)12-11-17(20)15-9-10-16(18)14-8-6-5-7-13(14)15/h5-10,17,20H,3-4,11-12H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.83 g/mol  logS: -4.49776  SlogP: 2.9369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864341  Sterimol/B1: 3.21787  Sterimol/B2: 3.40813  Sterimol/B3: 3.78545
  Sterimol/B4: 6.45122  Sterimol/L: 15.16 
 
 Surface and Volume Properties
  Accessible surface: 547.949  Positive charged surface: 320.995  Negative charged surface: 217.475  Volume: 303.625
  Hydrophobic surface: 457.778  Hydrophilic surface: 90.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03697283
PUBCHEM-ZINC06382379