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NCID-ZINC01689297

 MMsINC code: MMs02321823
Type: Neutral
Formula: C10H18O2
SMILES:   O1C(C)C(OC1(CCC=C)C)C
InChI:   InChI=1/C10H18O2/c1-5-6-7-10(4)11-8(2)9(3)12-10/h5,8-9H,1,6-7H2,2-4H3/t8-,9+,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.26907  SlogP: 2.4926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111004  Sterimol/B1: 2.16973  Sterimol/B2: 2.23064  Sterimol/B3: 4.23238
  Sterimol/B4: 5.6842  Sterimol/L: 12.5862 
 
 Surface and Volume Properties
  Accessible surface: 398.887  Positive charged surface: 267.163  Negative charged surface: 131.724  Volume: 191.625
  Hydrophobic surface: 272.271  Hydrophilic surface: 126.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.