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NCID-ZINC01868395

 MMsINC code: MMs02375570
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0709 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: 0.0602063  Sterimol/B1: 2.47107  Sterimol/B2: 3.57973  Sterimol/B3: 3.73177
  Sterimol/B4: 3.84066  Sterimol/L: 13.4069 
 
 Surface and Volume Properties
  Accessible surface: 405.523  Positive charged surface: 276.244  Negative charged surface: 129.279  Volume: 189.75
  Hydrophobic surface: 290.937  Hydrophilic surface: 114.586
 
 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:


MMs02375566
NCID-ZINC01868395