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PUBCHEM-ZINC05140034

 MMsINC code: MMs03211866
Type: Neutral
Formula: C21H18N2O7
SMILES:   O1c2c(OC1)cc1nc3C=4N(Cc3cc1c2)C(=O)C(CO)=C(C=4)C(O)(CC)C(O)=
O
InChI:   InChI=1/C21H18N2O7/c1-2-21(28,20(26)27)13-5-15-18-11(7-23(15)19(25)12(13)8-24)3-10-4-16-17(30-9-29-16)6-14(10)22-18/h3-6,24,28H,2,7-9H2,1H3,(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.382 g/mol  logS: -3.60893  SlogP: 1.4412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348071  Sterimol/B1: 2.42967  Sterimol/B2: 2.43774  Sterimol/B3: 5.0143
  Sterimol/B4: 7.04066  Sterimol/L: 18.0887 
 
 Surface and Volume Properties
  Accessible surface: 614.612  Positive charged surface: 410.322  Negative charged surface: 198.626  Volume: 346
  Hydrophobic surface: 337.469  Hydrophilic surface: 277.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03211867
PUBCHEM-ZINC05140034