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NCID-ZINC02586053

 MMsINC code: MMs02380375
Type: Neutral
Formula: C15H15NO7
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1c2ncccc2ccc1
InChI:   InChI=1/C15H15NO7/c17-10-11(18)13(14(20)21)23-15(12(10)19)22-8-5-1-3-7-4-2-6-16-9(7)8/h1-6,10-13,15,17-19H,(H,20,21)/t10-,11+,12+,13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.285 g/mol  logS: -1.58423  SlogP: -0.4942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902818  Sterimol/B1: 2.097  Sterimol/B2: 2.77575  Sterimol/B3: 4.76623
  Sterimol/B4: 6.65435  Sterimol/L: 13.9729 
 
 Surface and Volume Properties
  Accessible surface: 519.508  Positive charged surface: 325.036  Negative charged surface: 188.936  Volume: 271.25
  Hydrophobic surface: 290.534  Hydrophilic surface: 228.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02380376
NCID-ZINC02586053