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PUBCHEM-ZINC06030321

 MMsINC code: MMs03502806
Type: Neutral
Formula: C10H10O4
SMILES:   OC(=O)c1ccc(cc1)C(C(O)=O)C
InChI:   InChI=1/C10H10O4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12)(H,13,14)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -1.58692  SlogP: 1.5729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117807  Sterimol/B1: 2.26869  Sterimol/B2: 3.48652  Sterimol/B3: 3.90329
  Sterimol/B4: 4.92512  Sterimol/L: 12.2991 
 
 Surface and Volume Properties
  Accessible surface: 382.76  Positive charged surface: 222.689  Negative charged surface: 160.071  Volume: 176.875
  Hydrophobic surface: 179.673  Hydrophilic surface: 203.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03502807
PUBCHEM-ZINC06030321