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CHEMBRIDGE-ZINC04869070

 MMsINC code: MMs00806931
Type: Neutral
Formula: C17H27NO3
SMILES:   O1C(CN(CC1C)CCOc1cc(OCCC)ccc1)C
InChI:   InChI=1/C17H27NO3/c1-4-9-19-16-6-5-7-17(11-16)20-10-8-18-12-14(2)21-15(3)13-18/h5-7,11,14-15H,4,8-10,12-13H2,1-3H3/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.85841  SlogP: 2.9634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838633  Sterimol/B1: 3.47073  Sterimol/B2: 4.40008  Sterimol/B3: 4.7127
  Sterimol/B4: 6.19227  Sterimol/L: 18.0371 
 
 Surface and Volume Properties
  Accessible surface: 617.676  Positive charged surface: 464.172  Negative charged surface: 153.505  Volume: 311.125
  Hydrophobic surface: 531.257  Hydrophilic surface: 86.419
 
 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


MMs00806932
CHEMBRIDGE-ZINC04869070