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PUBCHEM-ZINC03607267

 MMsINC code: MMs03020481
Type: Neutral
Formula: C20H25NO2
SMILES:   O1CCN(CC1)CC(C(O)(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C20H25NO2/c1-17(16-21-12-14-23-15-13-21)20(22,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,22H,12-16H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -3.51671  SlogP: 3.2023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18677  Sterimol/B1: 2.40019  Sterimol/B2: 3.38288  Sterimol/B3: 4.79831
  Sterimol/B4: 8.61116  Sterimol/L: 13.8376 
 
 Surface and Volume Properties
  Accessible surface: 554.31  Positive charged surface: 382.448  Negative charged surface: 171.862  Volume: 322.875
  Hydrophobic surface: 508.643  Hydrophilic surface: 45.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03020482
PUBCHEM-ZINC03607267