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CHEMBLOCK-ZINC01062831

 MMsINC code: MMs00512119
Type: Neutral
Formula: C20H17NO5
SMILES:   O=C1N(CC(C)C)C(=O)c2c1cc(cc2)C(=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C20H17NO5/c1-11(2)10-21-18(23)15-8-7-14(9-16(15)19(21)24)17(22)12-3-5-13(6-4-12)20(25)26/h3-9,11H,10H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.358 g/mol  logS: -4.70769  SlogP: 2.8678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471858  Sterimol/B1: 2.39354  Sterimol/B2: 4.02969  Sterimol/B3: 4.70463
  Sterimol/B4: 6.94777  Sterimol/L: 17.4466 
 
 Surface and Volume Properties
  Accessible surface: 589.62  Positive charged surface: 332.225  Negative charged surface: 257.395  Volume: 323.375
  Hydrophobic surface: 354.695  Hydrophilic surface: 234.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00512120
CHEMBLOCK-ZINC01062831