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PUBCHEM-ZINC06763769

 MMsINC code: MMs03857296
Type: Neutral
Formula: C20H17NO4
SMILES:   O1c2c(C=C(\C=C\C(=O)Nc3cc(ccc3)C(O)=O)C1C)cccc2
InChI:   InChI=1/C20H17NO4/c1-13-14(11-15-5-2-3-8-18(15)25-13)9-10-19(22)21-17-7-4-6-16(12-17)20(23)24/h2-13H,1H3,(H,21,22)(H,23,24)/b10-9+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.359 g/mol  logS: -4.87193  SlogP: 3.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00784105  Sterimol/B1: 2.33904  Sterimol/B2: 2.51442  Sterimol/B3: 2.94796
  Sterimol/B4: 7.72701  Sterimol/L: 18.8332 
 
 Surface and Volume Properties
  Accessible surface: 603.784  Positive charged surface: 337.206  Negative charged surface: 266.578  Volume: 316.625
  Hydrophobic surface: 432.418  Hydrophilic surface: 171.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03857297
PUBCHEM-ZINC06763769