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CHEMBRIDGE-ZINC02931616

 MMsINC code: MMs00742048
Type: Neutral
Formula: C16H25NO2
SMILES:   O1CCN(CC1)CCCCOc1ccccc1CC
InChI:   InChI=1/C16H25NO2/c1-2-15-7-3-4-8-16(15)19-12-6-5-9-17-10-13-18-14-11-17/h3-4,7-8H,2,5-6,9-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.70386  SlogP: 2.74017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399394  Sterimol/B1: 2.31113  Sterimol/B2: 2.57209  Sterimol/B3: 4.10801
  Sterimol/B4: 7.39563  Sterimol/L: 16.8956 
 
 Surface and Volume Properties
  Accessible surface: 557.985  Positive charged surface: 438.287  Negative charged surface: 119.698  Volume: 286.5
  Hydrophobic surface: 520.449  Hydrophilic surface: 37.536
 
 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


MMs00742049
CHEMBRIDGE-ZINC02931616