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PUBCHEM-ZINC06591926

 MMsINC code: MMs03810795
Type: Neutral
Formula: C18H32O2
SMILES:   OC(=O)CCCCCCCCCCC#CCCCCC
InChI:   InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8-17H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=-3.41998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.452 g/mol  logS: -6.78191  SlogP: 5.55571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00976383  Sterimol/B1: 2.37508  Sterimol/B2: 2.37581  Sterimol/B3: 2.60522
  Sterimol/B4: 3.65049  Sterimol/L: 26.5518 
 
 Surface and Volume Properties
  Accessible surface: 677.458  Positive charged surface: 524.195  Negative charged surface: 153.263  Volume: 330.5
  Hydrophobic surface: 522.518  Hydrophilic surface: 154.94
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03810796
PUBCHEM-ZINC06591926