MMsINC Database Search


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MMsINC code: MMs03164285

Type: Ionized
Formula: C₁₈H₁₃N₂O₄-

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)/p-1/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8698 kcal/mol

Physical Properties
Molecular Weight: 321.312 g/mol	logS: -3.12958	SlogP: 2.0026	Reactive groups: 0

Topological Properties
Globularity: 0.0994574	Sterimol/B1: 2.4388	Sterimol/B2: 4.11856	Sterimol/B3: 4.80762
Sterimol/B4: 9.44251	Sterimol/L: 14.2235

Surface and Volume Properties
Accessible surface: 557.738	Positive charged surface: 263.512	Negative charged surface: 294.226	Volume: 294.25
Hydrophobic surface: 355.981	Hydrophilic surface: 201.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03164284
PUBCHEM-ZINC04738905