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ASINEX-ZINC00209916

 MMsINC code: MMs00092965
Type: Neutral
Formula: C15H23NO3
SMILES:   O1C(CN(CC1C)Cc1cc(OC)ccc1OC)C
InChI:   InChI=1/C15H23NO3/c1-11-8-16(9-12(2)19-11)10-13-7-14(17-3)5-6-15(13)18-4/h5-7,11-12H,8-10H2,1-4H3/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.30299  SlogP: 2.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15386  Sterimol/B1: 2.48461  Sterimol/B2: 2.72013  Sterimol/B3: 4.88199
  Sterimol/B4: 7.74832  Sterimol/L: 13.3999 
 
 Surface and Volume Properties
  Accessible surface: 505.117  Positive charged surface: 404.912  Negative charged surface: 100.206  Volume: 272.625
  Hydrophobic surface: 436.534  Hydrophilic surface: 68.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00092966
ASINEX-ZINC00209916