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CHEMBRIDGE-ZINC04978693

 MMsINC code: MMs00817379
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CCN1CCCCCC1)c1ccccc1OCC
InChI:   InChI=1/C16H25NO2/c1-2-18-15-9-5-6-10-16(15)19-14-13-17-11-7-3-4-8-12-17/h5-6,9-10H,2-4,7-8,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.66666  SlogP: 3.3401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151876  Sterimol/B1: 2.23792  Sterimol/B2: 3.52382  Sterimol/B3: 4.66045
  Sterimol/B4: 8.78918  Sterimol/L: 13.0274 
 
 Surface and Volume Properties
  Accessible surface: 534.926  Positive charged surface: 407.869  Negative charged surface: 127.057  Volume: 282.5
  Hydrophobic surface: 504.946  Hydrophilic surface: 29.98
 
 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


MMs00817380
CHEMBRIDGE-ZINC04978693