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NCID-ZINC01558560

 MMsINC code: MMs02221531
Type: Neutral
Formula: C5H10O2
SMILES:   OC(CC(=O)C)C
InChI:   InChI=1/C5H10O2/c1-4(6)3-5(2)7/h4,6H,3H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.83151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: 0.06416  SlogP: 0.3463  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10068  Sterimol/B1: 2.33582  Sterimol/B2: 2.68693  Sterimol/B3: 2.68895
  Sterimol/B4: 3.87972  Sterimol/L: 9.51536 
 
 Surface and Volume Properties
  Accessible surface: 289.872  Positive charged surface: 199.828  Negative charged surface: 90.0445  Volume: 109.25
  Hydrophobic surface: 189.62  Hydrophilic surface: 100.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.