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PUBCHEM-ZINC02862593

 MMsINC code: MMs02944966
Type: Neutral
Formula: C15H19NO3
SMILES:   O1CCN(CC1)CC#CCOc1ccccc1OC
InChI:   InChI=1/C15H19NO3/c1-17-14-6-2-3-7-15(14)19-11-5-4-8-16-9-12-18-13-10-16/h2-3,6-7H,8-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -2.60325  SlogP: 1.40961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661588  Sterimol/B1: 2.37228  Sterimol/B2: 3.52743  Sterimol/B3: 4.71458
  Sterimol/B4: 7.22462  Sterimol/L: 16.1654 
 
 Surface and Volume Properties
  Accessible surface: 543.32  Positive charged surface: 414.14  Negative charged surface: 129.18  Volume: 266.375
  Hydrophobic surface: 463.465  Hydrophilic surface: 79.855
 
 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


MMs02944967
PUBCHEM-ZINC02862593