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MMsINC code: MMs02203973

Type: Ionized
Formula: C₁₇H₁₇N₂O₅-

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=N\Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C17H18N2O5/c1-22-14-8-7-12(15(23-2)16(14)24-3)10-18-19-13-6-4-5-11(9-13)17(20)21/h4-10,19H,1-3H3,(H,20,21)/p-1/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.609 kcal/mol

Physical Properties
Molecular Weight: 329.332 g/mol	logS: -3.3879	SlogP: 1.5219	Reactive groups: 0

Topological Properties
Globularity: 0.0271666	Sterimol/B1: 3.1991	Sterimol/B2: 3.34645	Sterimol/B3: 3.53906
Sterimol/B4: 6.05016	Sterimol/L: 18.9436

Surface and Volume Properties
Accessible surface: 583.64	Positive charged surface: 401.787	Negative charged surface: 181.853	Volume: 307.75
Hydrophobic surface: 443.466	Hydrophilic surface: 140.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02203972
NANOSIN-ZINC03909615