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NCID-ZINC01689298

 MMsINC code: MMs02321824
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.368 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: 0.113251  Sterimol/B1: 2.06881  Sterimol/B2: 2.69361  Sterimol/B3: 3.5367
  Sterimol/B4: 5.75458  Sterimol/L: 12.8595 
 
 Surface and Volume Properties
  Accessible surface: 403.439  Positive charged surface: 273.767  Negative charged surface: 129.673  Volume: 192
  Hydrophobic surface: 277.527  Hydrophilic surface: 125.912
 
 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.