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ACROSORGANICS-ZINC04716350

 MMsINC code: MMs00018516
Type: Neutral
Formula: C4H8O2
SMILES:   O1CC(O)CC1
InChI:   InChI=1/C4H8O2/c5-4-1-2-6-3-4/h4-5H,1-3H2/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: 0.11875  SlogP: -0.2324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32616  Sterimol/B1: 2.40416  Sterimol/B2: 2.50653  Sterimol/B3: 3.0504
  Sterimol/B4: 3.94896  Sterimol/L: 7.36315 
 
 Surface and Volume Properties
  Accessible surface: 245.358  Positive charged surface: 201.923  Negative charged surface: 43.4351  Volume: 88.25
  Hydrophobic surface: 179.283  Hydrophilic surface: 66.075
 
 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.