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CHEMDIV-ZINC05199421

 MMsINC code: MMs00995082
Type: Neutral
Formula: C24H21NO4
SMILES:   OC(C(NC(=O)CC1c2c(-c3c1cccc3)cccc2)C(O)=O)c1ccccc1
InChI:   InChI=1/C24H21NO4/c26-21(25-22(24(28)29)23(27)15-8-2-1-3-9-15)14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13,20,22-23,27H,14H2,(H,25,26)(H,28,29)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.435 g/mol  logS: -5.45894  SlogP: 3.5875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372199  Sterimol/B1: 3.13901  Sterimol/B2: 3.83418  Sterimol/B3: 5.21017
  Sterimol/B4: 5.9243  Sterimol/L: 18.5373 
 
 Surface and Volume Properties
  Accessible surface: 638.675  Positive charged surface: 353.032  Negative charged surface: 277.069  Volume: 370.75
  Hydrophobic surface: 513.079  Hydrophilic surface: 125.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00995083
CHEMDIV-ZINC05199421