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ACROSORGANICS-ZINC02026951

 MMsINC code: MMs00012438
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.97246 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: 0.168192  Sterimol/B1: 2.06534  Sterimol/B2: 2.94347  Sterimol/B3: 3.0428
  Sterimol/B4: 4.78896  Sterimol/L: 9.19955 
 
 Surface and Volume Properties
  Accessible surface: 282.743  Positive charged surface: 196.246  Negative charged surface: 86.497  Volume: 109.875
  Hydrophobic surface: 180.93  Hydrophilic surface: 101.813
 
 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.