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ENAMINE-ZINC06082908

 MMsINC code: MMs01653219
Type: Tautomer
Formula: C24H32ClNO3
SMILES:   Clc1ccc(cc1)C(OCC(O)CN(Cc1ccccc1O)C1CCCCC1)C
InChI:   InChI=1/C24H32ClNO3/c1-18(19-11-13-21(25)14-12-19)29-17-23(27)16-26(22-8-3-2-4-9-22)15-20-7-5-6-10-24(20)28/h5-7,10-14,18,22-23,27-28H,2-4,8-9,15-17H2,1H3/t18-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.977 g/mol  logS: -5.13502  SlogP: 5.6809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127004  Sterimol/B1: 2.16253  Sterimol/B2: 4.95132  Sterimol/B3: 6.63054
  Sterimol/B4: 8.82712  Sterimol/L: 16.9583 
 
 Surface and Volume Properties
  Accessible surface: 725.772  Positive charged surface: 450.739  Negative charged surface: 275.033  Volume: 418.75
  Hydrophobic surface: 634.027  Hydrophilic surface: 91.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01653218
ENAMINE-ZINC06082908