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PUBCHEM-ZINC00044929

 MMsINC code: MMs02629511
Type: Neutral
Formula: C20H17NO3
SMILES:   Oc1ccc(cc1)CC(\N=C\c1c2c(ccc1)cccc2)C(O)=O
InChI:   InChI=1/C20H17NO3/c22-17-10-8-14(9-11-17)12-19(20(23)24)21-13-16-6-3-5-15-4-1-2-7-18(15)16/h1-11,13,19,22H,12H2,(H,23,24)/b21-13+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.36 g/mol  logS: -4.8269  SlogP: 3.66017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209985  Sterimol/B1: 2.26372  Sterimol/B2: 5.61333  Sterimol/B3: 6.17707
  Sterimol/B4: 6.51781  Sterimol/L: 13.4312 
 
 Surface and Volume Properties
  Accessible surface: 560.678  Positive charged surface: 321.307  Negative charged surface: 229.716  Volume: 309.5
  Hydrophobic surface: 415.417  Hydrophilic surface: 145.261
 
 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


MMs02629512
PUBCHEM-ZINC00044929