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CHEMBLOCK-ZINC06668253

 MMsINC code: MMs00582480
Type: Neutral
Formula: C12H13NO6
SMILES:   O1c2cc(C)c(NC(=O)COCC(O)=O)cc2OC1
InChI:   InChI=1/C12H13NO6/c1-7-2-9-10(19-6-18-9)3-8(7)13-11(14)4-17-5-12(15)16/h2-3H,4-6H2,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.237 g/mol  logS: -1.84102  SlogP: 0.76342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019883  Sterimol/B1: 2.00409  Sterimol/B2: 2.38714  Sterimol/B3: 3.02986
  Sterimol/B4: 7.5554  Sterimol/L: 15.6338 
 
 Surface and Volume Properties
  Accessible surface: 493.236  Positive charged surface: 330.775  Negative charged surface: 162.461  Volume: 231.75
  Hydrophobic surface: 288.115  Hydrophilic surface: 205.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00582481
CHEMBLOCK-ZINC06668253