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CHEMBRIDGE-ZINC04869820

 MMsINC code: MMs00807216
Type: Neutral
Formula: C15H23NO3
SMILES:   O1CCN(CC1)CCOc1cc(OCCC)ccc1
InChI:   InChI=1/C15H23NO3/c1-2-9-18-14-4-3-5-15(13-14)19-12-8-16-6-10-17-11-7-16/h3-5,13H,2,6-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.20399  SlogP: 2.1864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565625  Sterimol/B1: 3.21182  Sterimol/B2: 3.83955  Sterimol/B3: 4.1523
  Sterimol/B4: 5.79503  Sterimol/L: 17.135 
 
 Surface and Volume Properties
  Accessible surface: 552.046  Positive charged surface: 431.855  Negative charged surface: 120.191  Volume: 279.5
  Hydrophobic surface: 503.02  Hydrophilic surface: 49.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00807217
CHEMBRIDGE-ZINC04869820