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ACROSORGANICS-ZINC00895318

 MMsINC code: MMs00008164
Type: Neutral
Formula: C3H8O2
SMILES:   OC(CO)C
InChI:   InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 76.095 g/mol  logS: 0.48733  SlogP: -0.6405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303308  Sterimol/B1: 2.23152  Sterimol/B2: 2.64654  Sterimol/B3: 2.79778
  Sterimol/B4: 4.0699  Sterimol/L: 7.4625 
 
 Surface and Volume Properties
  Accessible surface: 239.196  Positive charged surface: 185.961  Negative charged surface: 53.2345  Volume: 80.75
  Hydrophobic surface: 123.14  Hydrophilic surface: 116.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.