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PUBCHEM-ZINC03627915

 MMsINC code: MMs03026433
Type: Neutral
Formula: C13H19NO3
SMILES:   O1CCN(CC1)Cc1c(OC)cccc1OC
InChI:   InChI=1/C13H19NO3/c1-15-12-4-3-5-13(16-2)11(12)10-14-6-8-17-9-7-14/h3-5H,6-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.64857  SlogP: 1.8024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160154  Sterimol/B1: 2.4578  Sterimol/B2: 3.49624  Sterimol/B3: 3.68426
  Sterimol/B4: 9.24103  Sterimol/L: 11.9681 
 
 Surface and Volume Properties
  Accessible surface: 470.238  Positive charged surface: 405.03  Negative charged surface: 65.2088  Volume: 238
  Hydrophobic surface: 445.983  Hydrophilic surface: 24.255
 
 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


MMs03026434
PUBCHEM-ZINC03627915