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NCID-ZINC04879687

 MMsINC code: MMs02411978
Type: Tautomer
Formula: C20H17NO7
SMILES:   OC12C(CC(O)=C(C(=O)N)C1=O)Cc1c(C2=O)c(O)c2c(cccc2O)c1C
InChI:   InChI=1/C20H17NO7/c1-7-9-3-2-4-11(22)13(9)16(24)14-10(7)5-8-6-12(23)15(19(21)27)18(26)20(8,28)17(14)25/h2-4,8,22-24,28H,5-6H2,1H3,(H2,21,27)/t8-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.356 g/mol  logS: -4.20551  SlogP: 0.91569  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0372365  Sterimol/B1: 1.969  Sterimol/B2: 3.43603  Sterimol/B3: 3.76219
  Sterimol/B4: 7.59721  Sterimol/L: 16.6476 
 
 Surface and Volume Properties
  Accessible surface: 556.465  Positive charged surface: 317.952  Negative charged surface: 228.34  Volume: 323.625
  Hydrophobic surface: 272.605  Hydrophilic surface: 283.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02411977
NCID-ZINC04879687