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CHEMDIV-ZINC06743518

 MMsINC code: MMs01008286
Type: Neutral
Formula: C25H34ClNO3
SMILES:   Clc1ccc(cc1)C(C(O)(CCC(C)C)c1ccc(OC)cc1)CN1CCOCC1
InChI:   InChI=1/C25H34ClNO3/c1-19(2)12-13-25(28,21-6-10-23(29-3)11-7-21)24(18-27-14-16-30-17-15-27)20-4-8-22(26)9-5-20/h4-11,19,24,28H,12-18H2,1-3H3/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.004 g/mol  logS: -5.90851  SlogP: 5.3999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151099  Sterimol/B1: 3.19608  Sterimol/B2: 3.88275  Sterimol/B3: 4.89457
  Sterimol/B4: 6.85984  Sterimol/L: 16.2627 
 
 Surface and Volume Properties
  Accessible surface: 639.963  Positive charged surface: 441.482  Negative charged surface: 198.481  Volume: 424.75
  Hydrophobic surface: 564.603  Hydrophilic surface: 75.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.