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CHEMBRIDGE-ZINC02493516

 MMsINC code: MMs00710947
Type: Neutral
Formula: C14H21NO2
SMILES:   O1CCN(CC1)CCCOc1cc(ccc1)C
InChI:   InChI=1/C14H21NO2/c1-13-4-2-5-14(12-13)17-9-3-6-15-7-10-16-11-8-15/h2,4-5,12H,3,6-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.30032  SlogP: 2.09612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286183  Sterimol/B1: 2.45884  Sterimol/B2: 2.80372  Sterimol/B3: 3.48843
  Sterimol/B4: 5.63543  Sterimol/L: 16.6985 
 
 Surface and Volume Properties
  Accessible surface: 509.082  Positive charged surface: 387.585  Negative charged surface: 121.497  Volume: 250
  Hydrophobic surface: 486.92  Hydrophilic surface: 22.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00710948
CHEMBRIDGE-ZINC02493516