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ACROSORGANICS-ZINC01690992

 MMsINC code: MMs00011090
Type: Neutral
Formula: C5H10O2
SMILES:   OCC(C(=O)C)C
InChI:   InChI=1/C5H10O2/c1-4(3-6)5(2)7/h4,6H,3H2,1-2H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.08813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: 0.1896  SlogP: 0.2038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173771  Sterimol/B1: 2.08555  Sterimol/B2: 3.00584  Sterimol/B3: 3.06489
  Sterimol/B4: 4.82152  Sterimol/L: 9.19093 
 
 Surface and Volume Properties
  Accessible surface: 282.726  Positive charged surface: 194.745  Negative charged surface: 87.9813  Volume: 109.625
  Hydrophobic surface: 180.571  Hydrophilic surface: 102.155
 
 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.