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NCID-ZINC01567073

 MMsINC code: MMs02228187
Type: Neutral
Formula: C10H10O5
SMILES:   O(C)c1cc(ccc1O)CC(=O)C(O)=O
InChI:   InChI=1/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.185 g/mol  logS: -1.43553  SlogP: 0.59697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757407  Sterimol/B1: 2.17943  Sterimol/B2: 3.02469  Sterimol/B3: 3.14446
  Sterimol/B4: 7.17783  Sterimol/L: 12.4715 
 
 Surface and Volume Properties
  Accessible surface: 409.606  Positive charged surface: 269.242  Negative charged surface: 140.364  Volume: 185.5
  Hydrophobic surface: 218.532  Hydrophilic surface: 191.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02228188
NCID-ZINC01567073