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ACROSORGANICS-ZINC04262240

 MMsINC code: MMs00017350
Type: Neutral
Formula: C5H6O4
SMILES:   O1C(CCC1=O)C(O)=O
InChI:   InChI=1/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.63492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.099 g/mol  logS: -0.22708  SlogP: -0.2234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128248  Sterimol/B1: 2.32394  Sterimol/B2: 2.53181  Sterimol/B3: 3.13505
  Sterimol/B4: 4.40971  Sterimol/L: 9.35444 
 
 Surface and Volume Properties
  Accessible surface: 283.977  Positive charged surface: 165.735  Negative charged surface: 118.242  Volume: 107.375
  Hydrophobic surface: 113.098  Hydrophilic surface: 170.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00017351
ACROSORGANICS-ZINC04262240