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SIAL-ZINC04529321

 MMsINC code: MMs03917092
Type: Neutral
Formula: C14H26O2
SMILES:   OC(=O)CCCCCCC\C=C/CCCC
InChI:   InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-

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Potential Energy
Epot(MMFF94)=15.7093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.36 g/mol  logS: -4.92551  SlogP: 4.5481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261123  Sterimol/B1: 2.5375  Sterimol/B2: 2.97313  Sterimol/B3: 3.35037
  Sterimol/B4: 6.30184  Sterimol/L: 19.586 
 
 Surface and Volume Properties
  Accessible surface: 552.018  Positive charged surface: 417.685  Negative charged surface: 134.333  Volume: 262.375
  Hydrophobic surface: 406.447  Hydrophilic surface: 145.571
 
 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: 0
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Ions/Tautomers related molecules


MMs03917093
SIAL-ZINC04529321