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PUBCHEM-ZINC02015748

 MMsINC code: MMs02852031
Type: Neutral
Formula: C15H22O2
SMILES:   OC(=O)CCCCCC#CCC#CCCCC
InChI:   InChI=1/C15H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-4,7,10-14H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=0.817465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -4.8142  SlogP: 3.60862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118621  Sterimol/B1: 2.37541  Sterimol/B2: 2.37551  Sterimol/B3: 2.98709
  Sterimol/B4: 3.66973  Sterimol/L: 22.354 
 
 Surface and Volume Properties
  Accessible surface: 587.028  Positive charged surface: 424.676  Negative charged surface: 162.352  Volume: 266.375
  Hydrophobic surface: 388.295  Hydrophilic surface: 198.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02852032
PUBCHEM-ZINC02015748