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PEPTECH-ZINC02576697

 MMsINC code: MMs02616840
Type: Neutral
Formula: C22H19NO5
SMILES:   o1cccc1C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C22H19NO5/c24-21(25)12-19(20-10-5-11-27-20)23-22(26)28-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-11,18-19H,12-13H2,(H,23,26)(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.396 g/mol  logS: -5.48987  SlogP: 4.4296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459181  Sterimol/B1: 2.63793  Sterimol/B2: 3.43028  Sterimol/B3: 4.37055
  Sterimol/B4: 8.22786  Sterimol/L: 15.8573 
 
 Surface and Volume Properties
  Accessible surface: 653.978  Positive charged surface: 356.431  Negative charged surface: 287.815  Volume: 355.125
  Hydrophobic surface: 516.134  Hydrophilic surface: 137.844
 
 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


MMs02616841
PEPTECH-ZINC02576697