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ALFAAESAR-ZINC04389106

 MMsINC code: MMs00024791
Type: Neutral
Formula: C24H21NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C24H21NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.435 g/mol  logS: -5.91785  SlogP: 4.22097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655006  Sterimol/B1: 3.04157  Sterimol/B2: 3.23144  Sterimol/B3: 4.28925
  Sterimol/B4: 9.18258  Sterimol/L: 15.8616 
 
 Surface and Volume Properties
  Accessible surface: 654.325  Positive charged surface: 356.855  Negative charged surface: 286.777  Volume: 371.375
  Hydrophobic surface: 528.992  Hydrophilic surface: 125.333
 
 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


MMs00024792
ALFAAESAR-ZINC04389106