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ACROSORGANICS-ZINC00391203

 MMsINC code: MMs00007284
Type: Neutral
Formula: C5H10O2
SMILES:   OC(=O)C(CC)C
InChI:   InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.10005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: -0.5125  SlogP: 1.1171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153966  Sterimol/B1: 2.73087  Sterimol/B2: 3.00812  Sterimol/B3: 3.20812
  Sterimol/B4: 3.69913  Sterimol/L: 9.37327 
 
 Surface and Volume Properties
  Accessible surface: 279.381  Positive charged surface: 187.451  Negative charged surface: 91.9301  Volume: 108.5
  Hydrophobic surface: 145.846  Hydrophilic surface: 133.535
 
 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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Ions/Tautomers related molecules


MMs00007285
ACROSORGANICS-ZINC00391203