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PUBCHEM-ZINC04565979

 MMsINC code: MMs03135106
Type: Neutral
Formula: C21H21NO10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cccc(O)c1C(=O)\C=C\c1ccc([N+](=O)[O-
])cc1
InChI:   InChI=1/C21H21NO10/c23-10-16-18(26)19(27)20(28)21(32-16)31-15-3-1-2-13(24)17(15)14(25)9-6-11-4-7-12(8-5-11)22(29)30/h1-9,16,18-21,23-24,26-28H,10H2/b9-6+/t16-,18+,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.396 g/mol  logS: -3.80422  SlogP: 0.3752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11222  Sterimol/B1: 2.9003  Sterimol/B2: 3.33436  Sterimol/B3: 5.40247
  Sterimol/B4: 9.23432  Sterimol/L: 17.9183 
 
 Surface and Volume Properties
  Accessible surface: 694.548  Positive charged surface: 402.717  Negative charged surface: 291.831  Volume: 381
  Hydrophobic surface: 375.329  Hydrophilic surface: 319.219
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.