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ACROSORGANICS-ZINC02039643

 MMsINC code: MMs00012652
Type: Neutral
Formula: C4H10O2
SMILES:   O(CC(O)C)C
InChI:   InChI=1/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.122 g/mol  logS: 0.14215  SlogP: 0.0136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17778  Sterimol/B1: 2.10054  Sterimol/B2: 2.65387  Sterimol/B3: 3.00445
  Sterimol/B4: 4.02418  Sterimol/L: 8.59738 
 
 Surface and Volume Properties
  Accessible surface: 274.024  Positive charged surface: 230.866  Negative charged surface: 43.158  Volume: 100
  Hydrophobic surface: 200.839  Hydrophilic surface: 73.185
 
 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.