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PUBCHEM-ZINC02042684

 MMsINC code: MMs02863712
Type: Neutral
Formula: C19H24ClNO
SMILES:   Clc1ccc(cc1)C(O)(CCN(CC)CC)c1ccccc1
InChI:   InChI=1/C19H24ClNO/c1-3-21(4-2)15-14-19(22,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,22H,3-4,14-15H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.86 g/mol  logS: -4.41217  SlogP: 4.6193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174183  Sterimol/B1: 2.67102  Sterimol/B2: 3.79879  Sterimol/B3: 4.24593
  Sterimol/B4: 8.97802  Sterimol/L: 14.3628 
 
 Surface and Volume Properties
  Accessible surface: 570.214  Positive charged surface: 334.771  Negative charged surface: 235.444  Volume: 326.625
  Hydrophobic surface: 500.24  Hydrophilic surface: 69.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02863713
PUBCHEM-ZINC02042684