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SIAL-ZINC04521085

 MMsINC code: MMs03916499
Type: Neutral
Formula: C23H19NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C23H19NO4/c25-22(26)21(15-8-2-1-3-9-15)24-23(27)28-14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13,20-21H,14H2,(H,24,27)(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.408 g/mol  logS: -5.85638  SlogP: 4.4465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432154  Sterimol/B1: 3.47967  Sterimol/B2: 3.75116  Sterimol/B3: 4.57426
  Sterimol/B4: 6.9061  Sterimol/L: 17.8386 
 
 Surface and Volume Properties
  Accessible surface: 650.402  Positive charged surface: 347.963  Negative charged surface: 292.481  Volume: 353.875
  Hydrophobic surface: 525.15  Hydrophilic surface: 125.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03916500
SIAL-ZINC04521085