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NCID-ZINC01599876

 MMsINC code: MMs02253086
Type: Neutral
Formula: C11H12O4
SMILES:   O(C(=O)c1cc(C)c(C(O)=O)c(c1)C)C
InChI:   InChI=1/C11H12O4/c1-6-4-8(11(14)15-3)5-7(2)9(6)10(12)13/h4-5H,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -2.68385  SlogP: 1.78824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359908  Sterimol/B1: 2.31935  Sterimol/B2: 2.85389  Sterimol/B3: 2.88703
  Sterimol/B4: 7.11305  Sterimol/L: 12.9301 
 
 Surface and Volume Properties
  Accessible surface: 416.965  Positive charged surface: 265.608  Negative charged surface: 151.357  Volume: 196.75
  Hydrophobic surface: 299.018  Hydrophilic surface: 117.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02253087
NCID-ZINC01599876