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ENAMINE-ZINC03413622

 MMsINC code: MMs01427486
Type: Neutral
Formula: C23H33NO4
SMILES:   O(CC(O)CNCCc1ccc(OC)cc1)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C23H33NO4/c1-23(2,3)21-14-20(27-5)10-11-22(21)28-16-18(25)15-24-13-12-17-6-8-19(26-4)9-7-17/h6-11,14,18,24-25H,12-13,15-16H2,1-5H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.52 g/mol  logS: -4.63592  SlogP: 3.57327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342481  Sterimol/B1: 2.88316  Sterimol/B2: 3.4357  Sterimol/B3: 4.38041
  Sterimol/B4: 8.19833  Sterimol/L: 22.0581 
 
 Surface and Volume Properties
  Accessible surface: 735.572  Positive charged surface: 542.326  Negative charged surface: 193.246  Volume: 403.5
  Hydrophobic surface: 612.6  Hydrophilic surface: 122.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01427487
ENAMINE-ZINC03413622