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PEPTECH-ZINC02385836

 MMsINC code: MMs02616289
Type: Neutral
Formula: C26H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1Cc2c(CC1CC(O)=O)cccc2
InChI:   InChI=1/C26H23NO4/c28-25(29)14-19-13-17-7-1-2-8-18(17)15-27(19)26(30)31-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24H,13-16H2,(H,28,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.81618  SlogP: 5.10347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165245  Sterimol/B1: 3.17192  Sterimol/B2: 3.51289  Sterimol/B3: 6.34708
  Sterimol/B4: 7.14003  Sterimol/L: 17.4862 
 
 Surface and Volume Properties
  Accessible surface: 666.326  Positive charged surface: 393.859  Negative charged surface: 263.288  Volume: 394.75
  Hydrophobic surface: 571.22  Hydrophilic surface: 95.106
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02616290
PEPTECH-ZINC02385836