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CHEMBRIDGE-ZINC03635179

 MMsINC code: MMs00754014
Type: Neutral
Formula: C26H19NO4
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C26H19NO4/c1-14-10-12-15(13-11-14)27-23(28)21-20-16-6-2-4-8-18(16)26(25(30)31,22(21)24(27)29)19-9-5-3-7-17(19)20/h2-13,20-22H,1H3,(H,30,31)/t20-,21-,22-,26-/m0/s1

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Potential Energy
Epot(MMFF94)=186.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.441 g/mol  logS: -5.52707  SlogP: 3.63042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191519  Sterimol/B1: 4.7848  Sterimol/B2: 5.14355  Sterimol/B3: 5.2475
  Sterimol/B4: 5.90502  Sterimol/L: 15.9656 
 
 Surface and Volume Properties
  Accessible surface: 620.812  Positive charged surface: 335.29  Negative charged surface: 285.522  Volume: 371.625
  Hydrophobic surface: 507.974  Hydrophilic surface: 112.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00754015
CHEMBRIDGE-ZINC03635179