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CHEMBRIDGE-ZINC04842925

 MMsINC code: MMs00800322
Type: Neutral
Formula: C15H21NO3
SMILES:   O1CCN(CC1)CCOc1ccccc1OCC=C
InChI:   InChI=1/C15H21NO3/c1-2-10-18-14-5-3-4-6-15(14)19-13-9-16-7-11-17-12-8-16/h2-6H,1,7-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -2.17124  SlogP: 1.9624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110448  Sterimol/B1: 2.54712  Sterimol/B2: 3.35631  Sterimol/B3: 4.56558
  Sterimol/B4: 9.59105  Sterimol/L: 12.9238 
 
 Surface and Volume Properties
  Accessible surface: 542.891  Positive charged surface: 402.712  Negative charged surface: 140.179  Volume: 271.375
  Hydrophobic surface: 459.589  Hydrophilic surface: 83.302
 
 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


MMs00800323
CHEMBRIDGE-ZINC04842925