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NCID-ZINC01868395

 MMsINC code: MMs02375568
Type: Tautomer
Formula: C10H18O2
SMILES:   O=C\C(=C(/O)\CCC(CC)C)\C
InChI:   InChI=1/C10H18O2/c1-4-8(2)5-6-10(12)9(3)7-11/h7-8,12H,4-6H2,1-3H3/b10-9+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=34.2023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.08995  SlogP: 2.8436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0932608  Sterimol/B1: 2.93474  Sterimol/B2: 3.18402  Sterimol/B3: 3.36664
  Sterimol/B4: 4.44922  Sterimol/L: 12.6896 
 
 Surface and Volume Properties
  Accessible surface: 398.689  Positive charged surface: 263.116  Negative charged surface: 135.573  Volume: 189.875
  Hydrophobic surface: 266.467  Hydrophilic surface: 132.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02375566
NCID-ZINC01868395