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BACHEM-ZINC04208798

 MMsINC code: MMs00484657
Type: Neutral
Formula: C25H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCc1ccccc1)C(O)=O
InChI:   InChI=1/C25H23NO4/c27-24(28)23(15-14-17-8-2-1-3-9-17)26-25(29)30-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,26,29)(H,27,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -6.11962  SlogP: 4.61107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954685  Sterimol/B1: 2.95717  Sterimol/B2: 5.34721  Sterimol/B3: 6.11994
  Sterimol/B4: 7.6571  Sterimol/L: 19.6289 
 
 Surface and Volume Properties
  Accessible surface: 709.002  Positive charged surface: 394.664  Negative charged surface: 304.942  Volume: 389.5
  Hydrophobic surface: 581.597  Hydrophilic surface: 127.405
 
 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


MMs00484658
BACHEM-ZINC04208798