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PUBCHEM-ZINC04215285

 MMsINC code: MMs03102140
Type: Tautomer
Formula: C22H21NO7
SMILES:   OC12C(Cc3c(C1=O)c(O)c1c(ccc(C)c1O)c3C)C(N)C(=O)/C(=C(/O)\C)/
C2=O
InChI:   InChI=1/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,24-26,30H,6,23H2,1-3H3/b13-9+/t12-,16+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.41 g/mol  logS: -4.23557  SlogP: 1.26501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104526  Sterimol/B1: 2.47285  Sterimol/B2: 3.77327  Sterimol/B3: 4.86865
  Sterimol/B4: 7.4803  Sterimol/L: 15.9212 
 
 Surface and Volume Properties
  Accessible surface: 589.163  Positive charged surface: 362.329  Negative charged surface: 217.36  Volume: 356.25
  Hydrophobic surface: 352.908  Hydrophilic surface: 236.255
 
 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:


MMs03102136
PUBCHEM-ZINC04215285