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CHEMDIV-ZINC02907829

 MMsINC code: MMs00888818
Type: Neutral
Formula: C27H31NO2
SMILES:   O1CCN(CC1)CC(C(O)(c1ccc(cc1)CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31NO2/c1-2-22-13-15-25(16-14-22)27(29,24-11-7-4-8-12-24)26(23-9-5-3-6-10-23)21-28-17-19-30-20-18-28/h3-16,26,29H,2,17-21H2,1H3/t26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.55 g/mol  logS: -5.80624  SlogP: 4.91237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202895  Sterimol/B1: 4.13301  Sterimol/B2: 4.37083  Sterimol/B3: 5.37964
  Sterimol/B4: 8.04363  Sterimol/L: 15.7693 
 
 Surface and Volume Properties
  Accessible surface: 674.526  Positive charged surface: 476.181  Negative charged surface: 198.345  Volume: 418
  Hydrophobic surface: 624.891  Hydrophilic surface: 49.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00888819
CHEMDIV-ZINC02907829