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NCID-ZINC01709990

 MMsINC code: MMs02337271
Type: Neutral
Formula: C9H16O
SMILES:   OC(C#CC(C)(C)C)(C)C
InChI:   InChI=1/C9H16O/c1-8(2,3)6-7-9(4,5)10/h10H,1-5H3

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Potential Energy
Epot(MMFF94)=18.1167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.83713  SlogP: 1.80681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175379  Sterimol/B1: 2.37489  Sterimol/B2: 2.75287  Sterimol/B3: 4.1309
  Sterimol/B4: 4.8744  Sterimol/L: 10.3693 
 
 Surface and Volume Properties
  Accessible surface: 385.869  Positive charged surface: 267.156  Negative charged surface: 118.713  Volume: 170.25
  Hydrophobic surface: 242.579  Hydrophilic surface: 143.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.