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MMsINC code: MMs03164284

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

Oc1ccc(\N=C\c2n(ccc2)-c2ccc(O)cc2)cc1C(O)=O

InChI:

InChI=1/C18H14N2O4/c21-15-6-4-13(5-7-15)20-9-1-2-14(20)11-19-12-3-8-17(22)16(10-12)18(23)24/h1-11,21-22H,(H,23,24)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.865 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -2.86913	SlogP: 3.3373	Reactive groups: 0

Topological Properties
Globularity: 0.0669642	Sterimol/B1: 2.52172	Sterimol/B2: 3.4115	Sterimol/B3: 3.50346
Sterimol/B4: 9.12853	Sterimol/L: 15.2883

Surface and Volume Properties
Accessible surface: 579.258	Positive charged surface: 321.553	Negative charged surface: 257.705	Volume: 295.5
Hydrophobic surface: 359.003	Hydrophilic surface: 220.255

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03164285
PUBCHEM-ZINC04738905