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ACROSORGANICS-ZINC00391838

 MMsINC code: MMs00007316
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4465 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: 0.138551  Sterimol/B1: 2.19406  Sterimol/B2: 2.8713  Sterimol/B3: 2.98456
  Sterimol/B4: 4.35579  Sterimol/L: 9.36775 
 
 Surface and Volume Properties
  Accessible surface: 279.753  Positive charged surface: 162.013  Negative charged surface: 117.739  Volume: 107.125
  Hydrophobic surface: 111.459  Hydrophilic surface: 168.294
 
 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


MMs00007317
ACROSORGANICS-ZINC00391838