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CHEMBRIDGE-ZINC04841343

 MMsINC code: MMs00798523
Type: Neutral
Formula: C17H27NO3
SMILES:   O1CCN(CC1)CCCCOc1ccccc1OCCC
InChI:   InChI=1/C17H27NO3/c1-2-12-20-16-7-3-4-8-17(16)21-13-6-5-9-18-10-14-19-15-11-18/h3-4,7-8H,2,5-6,9-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.60753  SlogP: 2.9666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235701  Sterimol/B1: 2.56917  Sterimol/B2: 3.06402  Sterimol/B3: 3.20141
  Sterimol/B4: 8.7984  Sterimol/L: 18.3108 
 
 Surface and Volume Properties
  Accessible surface: 613.982  Positive charged surface: 486.546  Negative charged surface: 127.436  Volume: 313.125
  Hydrophobic surface: 566.076  Hydrophilic surface: 47.906
 
 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


MMs00798524
CHEMBRIDGE-ZINC04841343