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NCID-ZINC01720478

 MMsINC code: MMs02345490
Type: Neutral
Formula: C10H20O
SMILES:   OC(CC(C)=C)CCCCC
InChI:   InChI=1/C10H20O/c1-4-5-6-7-10(11)8-9(2)3/h10-11H,2,4-8H2,1,3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.48464  SlogP: 2.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607959  Sterimol/B1: 3.02455  Sterimol/B2: 3.02908  Sterimol/B3: 3.34675
  Sterimol/B4: 3.78684  Sterimol/L: 14.3495 
 
 Surface and Volume Properties
  Accessible surface: 416.548  Positive charged surface: 304.476  Negative charged surface: 112.072  Volume: 192.625
  Hydrophobic surface: 328.995  Hydrophilic surface: 87.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.