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IBS-ZINC01896401

 MMsINC code: MMs01780040
Type: Neutral
Formula: C22H18N2O3
SMILES:   Oc1ccc2c(cccc2)c1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C22H18N2O3/c25-18-10-9-12-5-1-2-6-13(12)19(18)21-20-15(11-17(24-21)22(26)27)14-7-3-4-8-16(14)23-20/h1-10,17,21,23-25H,11H2,(H,26,27)/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.397 g/mol  logS: -5.03174  SlogP: 3.81047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248905  Sterimol/B1: 3.12013  Sterimol/B2: 4.88829  Sterimol/B3: 5.95364
  Sterimol/B4: 6.80412  Sterimol/L: 14.4096 
 
 Surface and Volume Properties
  Accessible surface: 571.366  Positive charged surface: 332.39  Negative charged surface: 227.027  Volume: 333
  Hydrophobic surface: 436.214  Hydrophilic surface: 135.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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: no related molecules available.