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CHEMDIV-ZINC06727341

 MMsINC code: MMs01002488
Type: Neutral
Formula: C26H37NO3
SMILES:   O1CCN(CC1)CC(C(O)(CCCCC)c1ccc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C26H37NO3/c1-3-5-9-16-26(28,23-12-14-24(15-13-23)30-4-2)25(22-10-7-6-8-11-22)21-27-17-19-29-20-18-27/h6-8,10-15,25,28H,3-5,9,16-21H2,1-2H3/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.586 g/mol  logS: -5.50143  SlogP: 5.2807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12631  Sterimol/B1: 2.3512  Sterimol/B2: 3.67849  Sterimol/B3: 4.8113
  Sterimol/B4: 10.4251  Sterimol/L: 17.3533 
 
 Surface and Volume Properties
  Accessible surface: 710.135  Positive charged surface: 540.566  Negative charged surface: 169.569  Volume: 430.5
  Hydrophobic surface: 623.405  Hydrophilic surface: 86.73
 
 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


MMs01002489
CHEMDIV-ZINC06727341