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PEPTECH-ZINC02529152

 MMsINC code: MMs02616634
Type: Ionized
Formula: C22H18NO5-
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)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.388 g/mol  logS: -5.75032  SlogP: 3.0949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092905  Sterimol/B1: 3.51987  Sterimol/B2: 3.73276  Sterimol/B3: 5.25121
  Sterimol/B4: 7.52707  Sterimol/L: 15.893 
 
 Surface and Volume Properties
  Accessible surface: 649.049  Positive charged surface: 325.755  Negative charged surface: 313.759  Volume: 353.5
  Hydrophobic surface: 511.009  Hydrophilic surface: 138.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02616633
PEPTECH-ZINC02529152