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CHEMDIV-ZINC06947936

 MMsINC code: MMs01067815
Type: Neutral
Formula: C26H37NO3
SMILES:   O1CCN(CC1)CC(C(O)(CCC)c1ccc(OCCCC)cc1)c1ccccc1
InChI:   InChI=1/C26H37NO3/c1-3-5-18-30-24-13-11-23(12-14-24)26(28,15-4-2)25(22-9-7-6-8-10-22)21-27-16-19-29-20-17-27/h6-14,25,28H,3-5,15-21H2,1-2H3/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.586 g/mol  logS: -5.18798  SlogP: 5.2807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780028  Sterimol/B1: 3.21435  Sterimol/B2: 4.80114  Sterimol/B3: 6.56405
  Sterimol/B4: 6.84654  Sterimol/L: 19.457 
 
 Surface and Volume Properties
  Accessible surface: 716.068  Positive charged surface: 553.43  Negative charged surface: 162.638  Volume: 434.375
  Hydrophobic surface: 636.19  Hydrophilic surface: 79.878
 
 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


MMs01067816
CHEMDIV-ZINC06947936