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CHEMBRIDGE-ZINC02880575

 MMsINC code: MMs00733590
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CCCCCN1CCCC1)c1cc(OC)ccc1
InChI:   InChI=1/C16H25NO2/c1-18-15-8-7-9-16(14-15)19-13-6-2-3-10-17-11-4-5-12-17/h7-9,14H,2-6,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.54122  SlogP: 3.3401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018598  Sterimol/B1: 2.79461  Sterimol/B2: 2.92261  Sterimol/B3: 3.16384
  Sterimol/B4: 4.89974  Sterimol/L: 20.1593 
 
 Surface and Volume Properties
  Accessible surface: 569.701  Positive charged surface: 455.657  Negative charged surface: 114.043  Volume: 285.625
  Hydrophobic surface: 549.396  Hydrophilic surface: 20.305
 
 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


MMs00733591
CHEMBRIDGE-ZINC02880575