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CHEMBRIDGE-ZINC04989828

 MMsINC code: MMs00822115
Type: Neutral
Formula: C14H21NO2
SMILES:   O(CCN1CCCCC1)c1cc(OC)ccc1
InChI:   InChI=1/C14H21NO2/c1-16-13-6-5-7-14(12-13)17-11-10-15-8-3-2-4-9-15/h5-7,12H,2-4,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.13768  SlogP: 2.5599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874154  Sterimol/B1: 2.3566  Sterimol/B2: 3.56208  Sterimol/B3: 4.27299
  Sterimol/B4: 5.5986  Sterimol/L: 14.8012 
 
 Surface and Volume Properties
  Accessible surface: 501.207  Positive charged surface: 397.646  Negative charged surface: 103.561  Volume: 248.75
  Hydrophobic surface: 486.194  Hydrophilic surface: 15.013
 
 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


MMs00822116
CHEMBRIDGE-ZINC04989828