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PUBCHEM-ZINC03678576

 MMsINC code: MMs03040088
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(C)c1ccc(cc1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O)-c1ccccc1
InChI:   InChI=1/C26H24N2O3/c1-30-23-13-12-17(16-8-4-3-5-9-16)14-20(23)25-24-19(15-22(28-25)26(29)31-2)18-10-6-7-11-21(18)27-24/h3-14,22,25,27-28H,15H2,1-2H3/t22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -6.4049  SlogP: 4.71567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296755  Sterimol/B1: 2.04533  Sterimol/B2: 3.27236  Sterimol/B3: 8.06578
  Sterimol/B4: 8.78001  Sterimol/L: 16.3056 
 
 Surface and Volume Properties
  Accessible surface: 690.733  Positive charged surface: 442.611  Negative charged surface: 232.436  Volume: 400.375
  Hydrophobic surface: 640.682  Hydrophilic surface: 50.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03040089
PUBCHEM-ZINC03678576