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NCID-ZINC01666451

 MMsINC code: MMs02302657
Type: Neutral
Formula: C4H8O3
SMILES:   O1C(CO)C1CO
InChI:   InChI=1/C4H8O3/c5-1-3-4(2-6)7-3/h3-6H,1-2H2/t3-,4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.105 g/mol  logS: 0.52306  SlogP: -1.2616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0938659  Sterimol/B1: 2.06816  Sterimol/B2: 2.348  Sterimol/B3: 2.96344
  Sterimol/B4: 3.64911  Sterimol/L: 9.42425 
 
 Surface and Volume Properties
  Accessible surface: 271.987  Positive charged surface: 182.507  Negative charged surface: 89.4803  Volume: 98.25
  Hydrophobic surface: 121.898  Hydrophilic surface: 150.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.