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CHEMBRIDGE-ZINC04868703

 MMsINC code: MMs00806624
Type: Neutral
Formula: C17H27NO3
SMILES:   O1CCN(CC1)CCCCOc1cc(OCCC)ccc1
InChI:   InChI=1/C17H27NO3/c1-2-11-20-16-6-5-7-17(15-16)21-12-4-3-8-18-9-13-19-14-10-18/h5-7,15H,2-4,8-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9285 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: 0.0162492  Sterimol/B1: 3.14455  Sterimol/B2: 3.16966  Sterimol/B3: 3.22674
  Sterimol/B4: 4.55204  Sterimol/L: 21.7217 
 
 Surface and Volume Properties
  Accessible surface: 613.19  Positive charged surface: 483.713  Negative charged surface: 129.477  Volume: 310
  Hydrophobic surface: 561.679  Hydrophilic surface: 51.511
 
 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


MMs00806625
CHEMBRIDGE-ZINC04868703