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CHEMBLOCK-ZINC04689303

 MMsINC code: MMs00569299
Type: Ionized
Formula: C19H20NO5-
SMILES:   o1cccc1C(=O)NC(CC(=O)[O-])c1ccc(OC2CCCC2)cc1
InChI:   InChI=1/C19H21NO5/c21-18(22)12-16(20-19(23)17-6-3-11-24-17)13-7-9-15(10-8-13)25-14-4-1-2-5-14/h3,6-11,14,16H,1-2,4-5,12H2,(H,20,23)(H,21,22)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.371 g/mol  logS: -4.19499  SlogP: 2.3076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652625  Sterimol/B1: 2.34915  Sterimol/B2: 3.55774  Sterimol/B3: 3.67651
  Sterimol/B4: 9.14822  Sterimol/L: 16.8263 
 
 Surface and Volume Properties
  Accessible surface: 612.441  Positive charged surface: 364.466  Negative charged surface: 247.975  Volume: 324.625
  Hydrophobic surface: 489.928  Hydrophilic surface: 122.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00569298
CHEMBLOCK-ZINC04689303