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CHEMDIV-ZINC06727359

 MMsINC code: MMs01002500
Type: Neutral
Formula: C27H39NO3
SMILES:   O1CCN(CC1)CC(C(O)(CCCCCC)c1ccc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C27H39NO3/c1-3-5-6-10-17-27(29,24-13-15-25(16-14-24)31-4-2)26(23-11-8-7-9-12-23)22-28-18-20-30-21-19-28/h7-9,11-16,26,29H,3-6,10,17-22H2,1-2H3/t26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.613 g/mol  logS: -6.01665  SlogP: 5.6708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113544  Sterimol/B1: 3.56023  Sterimol/B2: 3.61953  Sterimol/B3: 5.02088
  Sterimol/B4: 9.57029  Sterimol/L: 18.7989 
 
 Surface and Volume Properties
  Accessible surface: 743.11  Positive charged surface: 577.92  Negative charged surface: 165.19  Volume: 452
  Hydrophobic surface: 659.571  Hydrophilic surface: 83.539
 
 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


MMs01002501
CHEMDIV-ZINC06727359