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CHEMSTAR-ZINC04113166

 MMsINC code: MMs01105877
Type: Tautomer
Formula: C22H22N2O7
SMILES:   OC12C(Cc3c(C1=O)c(O)c1c(cccc1O)c3C)C(N(C)C)C(=O)/C(=C(\O)/N)
/C2=O
InChI:   InChI=1/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-26,30-31H,7,23H2,1-3H3/b21-15-/t11-,16+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.425 g/mol  logS: -4.02159  SlogP: 0.45579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0631606  Sterimol/B1: 2.57948  Sterimol/B2: 2.69816  Sterimol/B3: 4.57649
  Sterimol/B4: 7.74874  Sterimol/L: 16.4528 
 
 Surface and Volume Properties
  Accessible surface: 596.544  Positive charged surface: 412.122  Negative charged surface: 173.778  Volume: 364.625
  Hydrophobic surface: 348.122  Hydrophilic surface: 248.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01105873
CHEMSTAR-ZINC04113166