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PUBCHEM-ZINC05414854

 MMsINC code: MMs03261635
Type: Neutral
Formula: C8H10O4
SMILES:   O=C1CCC(=O)C1(CC(O)=O)C
InChI:   InChI=1/C8H10O4/c1-8(4-7(11)12)5(9)2-3-6(8)10/h2-4H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -0.00193  SlogP: 0.3994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285613  Sterimol/B1: 2.15308  Sterimol/B2: 2.62153  Sterimol/B3: 4.50914
  Sterimol/B4: 4.88669  Sterimol/L: 10.2827 
 
 Surface and Volume Properties
  Accessible surface: 330.258  Positive charged surface: 194.897  Negative charged surface: 135.361  Volume: 151.25
  Hydrophobic surface: 168.131  Hydrophilic surface: 162.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03261636
PUBCHEM-ZINC05414854