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PUBCHEM-ZINC01532273

 MMsINC code: MMs02813559
Type: Neutral
Formula: C11H11NO6
SMILES:   O(C)c1cc(C(O)=O)c(NC(=O)C(=O)C)c(O)c1
InChI:   InChI=1/C11H11NO6/c1-5(13)10(15)12-9-7(11(16)17)3-6(18-2)4-8(9)14/h3-4,14H,1-2H3,(H,12,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.21 g/mol  logS: -1.58351  SlogP: 0.6265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441108  Sterimol/B1: 2.56075  Sterimol/B2: 2.68846  Sterimol/B3: 3.53161
  Sterimol/B4: 7.18003  Sterimol/L: 14.3556 
 
 Surface and Volume Properties
  Accessible surface: 444.079  Positive charged surface: 294.77  Negative charged surface: 149.309  Volume: 214
  Hydrophobic surface: 239.978  Hydrophilic surface: 204.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02813560
PUBCHEM-ZINC01532273