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CHEMBRIDGE-ZINC02880613

 MMsINC code: MMs00733624
Type: Neutral
Formula: C16H25NO3
SMILES:   O1CCN(CC1)CCCCCOc1cc(OC)ccc1
InChI:   InChI=1/C16H25NO3/c1-18-15-6-5-7-16(14-15)20-11-4-2-3-8-17-9-12-19-13-10-17/h5-7,14H,2-4,8-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.28032  SlogP: 2.5765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183269  Sterimol/B1: 2.90993  Sterimol/B2: 3.00583  Sterimol/B3: 3.36163
  Sterimol/B4: 4.93442  Sterimol/L: 20.2937 
 
 Surface and Volume Properties
  Accessible surface: 580.45  Positive charged surface: 473.942  Negative charged surface: 106.508  Volume: 292.375
  Hydrophobic surface: 548.753  Hydrophilic surface: 31.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00733625
CHEMBRIDGE-ZINC02880613