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NCID-ZINC01565355

 MMsINC code: MMs02226917
Type: Neutral
Formula: C5H6O2
SMILES:   OC(=O)C#CCC
InChI:   InChI=1/C5H6O2/c1-2-3-4-5(6)7/h2H2,1H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.03212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.101 g/mol  logS: -1.35065  SlogP: 0.484408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419576  Sterimol/B1: 2.09505  Sterimol/B2: 2.37476  Sterimol/B3: 2.37573
  Sterimol/B4: 3.64252  Sterimol/L: 10.0994 
 
 Surface and Volume Properties
  Accessible surface: 282.548  Positive charged surface: 162.178  Negative charged surface: 120.369  Volume: 99.875
  Hydrophobic surface: 133.291  Hydrophilic surface: 149.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02226918
NCID-ZINC01565355