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CHEMDIV-ZINC06743842

 MMsINC code: MMs01008499
Type: Neutral
Formula: C25H34ClNO2
SMILES:   Clc1ccc(cc1)C(C(O)(CCCC)c1ccc(cc1)CC)CN1CCOCC1
InChI:   InChI=1/C25H34ClNO2/c1-3-5-14-25(28,22-10-6-20(4-2)7-11-22)24(19-27-15-17-29-18-16-27)21-8-12-23(26)13-9-21/h6-13,24,28H,3-5,14-19H2,1-2H3/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.005 g/mol  logS: -6.33205  SlogP: 5.70767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144062  Sterimol/B1: 2.46662  Sterimol/B2: 3.93288  Sterimol/B3: 4.36693
  Sterimol/B4: 11.6769  Sterimol/L: 16.423 
 
 Surface and Volume Properties
  Accessible surface: 688.269  Positive charged surface: 475.272  Negative charged surface: 212.997  Volume: 424.625
  Hydrophobic surface: 612.245  Hydrophilic surface: 76.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01008500
CHEMDIV-ZINC06743842