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BACHEM-ZINC04521502

 MMsINC code: MMs00484713
Type: Neutral
Formula: C25H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N(C(Cc1ccccc1)C(O)=O)C
InChI:   InChI=1/C25H23NO4/c1-26(23(24(27)28)15-17-9-3-2-4-10-17)25(29)30-16-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,22-23H,15-16H2,1H3,(H,27,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -5.81186  SlogP: 4.56317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779041  Sterimol/B1: 2.86645  Sterimol/B2: 3.9048  Sterimol/B3: 4.93877
  Sterimol/B4: 7.88906  Sterimol/L: 15.0409 
 
 Surface and Volume Properties
  Accessible surface: 663.579  Positive charged surface: 379.435  Negative charged surface: 273.997  Volume: 391.125
  Hydrophobic surface: 556.551  Hydrophilic surface: 107.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00484714
BACHEM-ZINC04521502