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PUBCHEM-ZINC02932842

 MMsINC code: MMs02961925
Type: Neutral
Formula: C15H23NO3
SMILES:   O(CCCN1CCCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C15H23NO3/c1-17-13-7-5-8-14(18-2)15(13)19-12-6-11-16-9-3-4-10-16/h5,7-8H,3-4,6,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.18806  SlogP: 2.5685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040538  Sterimol/B1: 2.39111  Sterimol/B2: 2.83535  Sterimol/B3: 3.71333
  Sterimol/B4: 9.41978  Sterimol/L: 15.7354 
 
 Surface and Volume Properties
  Accessible surface: 549.331  Positive charged surface: 461.352  Negative charged surface: 87.9786  Volume: 276
  Hydrophobic surface: 531.659  Hydrophilic surface: 17.672
 
 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


MMs02961926
PUBCHEM-ZINC02932842