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IBS-ZINC00754222

 MMsINC code: MMs01757937
Type: Neutral
Formula: C21H18N2O5
SMILES:   O(C)c1c2c(C3N(C(Cc4c3[nH]c3c4cccc3)C(O)=O)C2=O)ccc1OC
InChI:   InChI=1/C21H18N2O5/c1-27-15-8-7-11-16(19(15)28-2)20(24)23-14(21(25)26)9-12-10-5-3-4-6-13(10)22-17(12)18(11)23/h3-8,14,18,22H,9H2,1-2H3,(H,25,26)/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.384 g/mol  logS: -4.03861  SlogP: 2.83507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110095  Sterimol/B1: 3.00354  Sterimol/B2: 3.72948  Sterimol/B3: 4.22559
  Sterimol/B4: 9.64695  Sterimol/L: 15.4321 
 
 Surface and Volume Properties
  Accessible surface: 592.518  Positive charged surface: 401.001  Negative charged surface: 185.711  Volume: 341.625
  Hydrophobic surface: 462.295  Hydrophilic surface: 130.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01757938
IBS-ZINC00754222