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ACROSORGANICS-ZINC00901616

 MMsINC code: MMs00008289
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7773 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: 0.226617  Sterimol/B1: 2.45932  Sterimol/B2: 2.76571  Sterimol/B3: 2.85303
  Sterimol/B4: 3.64519  Sterimol/L: 8.49573 
 
 Surface and Volume Properties
  Accessible surface: 263.461  Positive charged surface: 196.651  Negative charged surface: 66.8098  Volume: 98.375
  Hydrophobic surface: 139.17  Hydrophilic surface: 124.291
 
 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.