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CHEMDIV-ZINC06743504

 MMsINC code: MMs01008272
Type: Neutral
Formula: C23H30ClNO3
SMILES:   Clc1ccc(cc1)C(C(O)(CCC)c1ccc(OC)cc1)CN1CCOCC1
InChI:   InChI=1/C23H30ClNO3/c1-3-12-23(26,19-6-10-21(27-2)11-7-19)22(17-25-13-15-28-16-14-25)18-4-8-20(24)9-5-18/h4-11,22,26H,3,12-17H2,1-2H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.95 g/mol  logS: -4.87807  SlogP: 4.7638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208342  Sterimol/B1: 2.32224  Sterimol/B2: 2.92504  Sterimol/B3: 5.74105
  Sterimol/B4: 11.0516  Sterimol/L: 15.7065 
 
 Surface and Volume Properties
  Accessible surface: 643.607  Positive charged surface: 448.414  Negative charged surface: 195.193  Volume: 398.5
  Hydrophobic surface: 585.2  Hydrophilic surface: 58.407
 
 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


MMs01008273
CHEMDIV-ZINC06743504