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NCID-ZINC01868396

 MMsINC code: MMs02375575
Type: Tautomer
Formula: C10H18O2
SMILES:   O=C(\C(=C/O)\C)CCC(CC)C
InChI:   InChI=1/C10H18O2/c1-4-8(2)5-6-10(12)9(3)7-11/h7-8,11H,4-6H2,1-3H3/b9-7-/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0285 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: 0.0602107  Sterimol/B1: 2.49205  Sterimol/B2: 3.57908  Sterimol/B3: 3.66978
  Sterimol/B4: 3.84144  Sterimol/L: 13.4073 
 
 Surface and Volume Properties
  Accessible surface: 407.746  Positive charged surface: 278.307  Negative charged surface: 129.439  Volume: 191.25
  Hydrophobic surface: 292.789  Hydrophilic surface: 114.957
 
 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:


MMs02375571
NCID-ZINC01868396