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ACROSORGANICS-ZINC03861001

 MMsINC code: MMs00015695
Type: Neutral
Formula: C19H15NO8
SMILES:   Oc1c(cc2c(c1O)C(=O)c1c(cccc1)C2=O)CN(CC(O)=O)CC(O)=O
InChI:   InChI=1/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.328 g/mol  logS: -3.02423  SlogP: 1.1108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490524  Sterimol/B1: 3.53545  Sterimol/B2: 3.57019  Sterimol/B3: 4.03894
  Sterimol/B4: 6.77551  Sterimol/L: 17.3953 
 
 Surface and Volume Properties
  Accessible surface: 573.865  Positive charged surface: 338.862  Negative charged surface: 235.004  Volume: 324.875
  Hydrophobic surface: 255.655  Hydrophilic surface: 318.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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


MMs00015696
ACROSORGANICS-ZINC03861001