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ENAMINE-ZINC06940185

 MMsINC code: MMs01714758
Type: Neutral
Formula: C18H29ClNO3+
SMILES:   Clc1ccc(cc1)C(OCC(O)C[NH+]1CCCCC1CCO)C
InChI:   InChI=1/C18H28ClNO3/c1-14(15-5-7-16(19)8-6-15)23-13-18(22)12-20-10-3-2-4-17(20)9-11-21/h5-8,14,17-18,21-22H,2-4,9-13H2,1H3/p+1/t14-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.887 g/mol  logS: -2.98692  SlogP: 1.6938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06877  Sterimol/B1: 2.21892  Sterimol/B2: 3.16631  Sterimol/B3: 4.0854
  Sterimol/B4: 8.66866  Sterimol/L: 17.3938 
 
 Surface and Volume Properties
  Accessible surface: 636.967  Positive charged surface: 435.06  Negative charged surface: 201.908  Volume: 346.125
  Hydrophobic surface: 533.582  Hydrophilic surface: 103.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01714759
ENAMINE-ZINC06940185