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ACROSORGANICS-ZINC04716349

 MMsINC code: MMs00018515
Type: Neutral
Formula: C4H8O2
SMILES:   O1CC(O)CC1
InChI:   InChI=1/C4H8O2/c5-4-1-2-6-3-4/h4-5H,1-3H2/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5309 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: 0.246122  Sterimol/B1: 2.23304  Sterimol/B2: 2.48879  Sterimol/B3: 2.92088
  Sterimol/B4: 4.15671  Sterimol/L: 7.83161 
 
 Surface and Volume Properties
  Accessible surface: 245.787  Positive charged surface: 201.831  Negative charged surface: 43.9566  Volume: 90.375
  Hydrophobic surface: 178.953  Hydrophilic surface: 66.834
 
 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.