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ACROSORGANICS-ZINC01577184

 MMsINC code: MMs00009424
Type: Neutral
Formula: C4H10O2
SMILES:   OC(C(O)C)C
InChI:   InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.122 g/mol  logS: 0.16012  SlogP: -0.252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166232  Sterimol/B1: 2.79603  Sterimol/B2: 2.85349  Sterimol/B3: 2.86659
  Sterimol/B4: 3.9425  Sterimol/L: 8.46614 
 
 Surface and Volume Properties
  Accessible surface: 264.884  Positive charged surface: 194.047  Negative charged surface: 70.8371  Volume: 98.375
  Hydrophobic surface: 136.058  Hydrophilic surface: 128.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.