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APOLLO-ZINC00158145

 MMsINC code: MMs00044767
Type: Neutral
Formula: C6H8O3
SMILES:   O1C(CCC1=O)C(=O)C
InChI:   InChI=1/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.127 g/mol  logS: -0.56995  SlogP: 0.281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147107  Sterimol/B1: 2.94445  Sterimol/B2: 2.96565  Sterimol/B3: 3.17432
  Sterimol/B4: 3.30767  Sterimol/L: 9.83487 
 
 Surface and Volume Properties
  Accessible surface: 296.208  Positive charged surface: 172.471  Negative charged surface: 123.737  Volume: 119.625
  Hydrophobic surface: 183.316  Hydrophilic surface: 112.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.