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CHEMDIV-ZINC06743510

 MMsINC code: MMs01008278
Type: Neutral
Formula: C23H30ClNO3
SMILES:   Clc1ccc(cc1)C(C(O)(C(C)C)c1ccc(OC)cc1)CN1CCOCC1
InChI:   InChI=1/C23H30ClNO3/c1-17(2)23(26,19-6-10-21(27-3)11-7-19)22(16-25-12-14-28-15-13-25)18-4-8-20(24)9-5-18/h4-11,17,22,26H,12-16H2,1-3H3/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.95 g/mol  logS: -4.56462  SlogP: 4.6197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171071  Sterimol/B1: 2.0988  Sterimol/B2: 3.67246  Sterimol/B3: 5.61157
  Sterimol/B4: 9.05179  Sterimol/L: 16.3363 
 
 Surface and Volume Properties
  Accessible surface: 641.308  Positive charged surface: 444.453  Negative charged surface: 196.855  Volume: 395.125
  Hydrophobic surface: 568.049  Hydrophilic surface: 73.259
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01008279
CHEMDIV-ZINC06743510