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PUBCHEM-ZINC05140137

 MMsINC code: MMs03211947
Type: Ionized
Formula: C21H17N2O7-
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)/p-1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.374 g/mol  logS: -3.86938  SlogP: 0.1065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460174  Sterimol/B1: 2.16185  Sterimol/B2: 2.32566  Sterimol/B3: 5.96513
  Sterimol/B4: 7.90842  Sterimol/L: 17.3136 
 
 Surface and Volume Properties
  Accessible surface: 600.691  Positive charged surface: 365.879  Negative charged surface: 229.622  Volume: 348
  Hydrophobic surface: 343.192  Hydrophilic surface: 257.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 2  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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Parent related molecule:


MMs03211946
PUBCHEM-ZINC05140137