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PUBCHEM-ZINC03129889

 MMsINC code: MMs02998201
Type: Neutral
Formula: C20H17NO3
SMILES:   Oc1ccc(cc1)CC(\N=C\c1cc2c(cc1)cccc2)C(O)=O
InChI:   InChI=1/C20H17NO3/c22-18-9-6-14(7-10-18)12-19(20(23)24)21-13-15-5-8-16-3-1-2-4-17(16)11-15/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)=86.0873 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: 0.117084  Sterimol/B1: 3.72203  Sterimol/B2: 4.21112  Sterimol/B3: 6.05294
  Sterimol/B4: 6.2401  Sterimol/L: 14.5874 
 
 Surface and Volume Properties
  Accessible surface: 583.14  Positive charged surface: 328.087  Negative charged surface: 243.982  Volume: 312.125
  Hydrophobic surface: 431.708  Hydrophilic surface: 151.432
 
 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


MMs02998202
PUBCHEM-ZINC03129889