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NCID-ZINC01690283

 MMsINC code: MMs02322609
Type: Neutral
Formula: C4H6O3
SMILES:   O1CCOCC1=O
InChI:   InChI=1/C4H6O3/c5-4-3-6-1-2-7-4/h1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.089 g/mol  logS: -0.29019  SlogP: -0.4402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177032  Sterimol/B1: 2.11492  Sterimol/B2: 2.48203  Sterimol/B3: 2.50579
  Sterimol/B4: 4.21144  Sterimol/L: 7.3638 
 
 Surface and Volume Properties
  Accessible surface: 244.828  Positive charged surface: 181.354  Negative charged surface: 63.4737  Volume: 89.75
  Hydrophobic surface: 165.738  Hydrophilic surface: 79.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.