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MMsINC code: MMs02287378

Type: Ionized
Formula: C₁₇H₁₁N₂O₅-

SMILES:

Oc1cc(ccc1O)\C=C(/C(=O)Nc1ccc(cc1)C(=O)[O-])\C#N

InChI:

InChI=1/C17H12N2O5/c18-9-12(7-10-1-6-14(20)15(21)8-10)16(22)19-13-4-2-11(3-5-13)17(23)24/h1-8,20-21H,(H,19,22)(H,23,24)/p-1/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7852 kcal/mol

Physical Properties
Molecular Weight: 323.284 g/mol	logS: -3.7536	SlogP: 1.00698	Reactive groups: 0

Topological Properties
Globularity: 0.0368527	Sterimol/B1: 2.95552	Sterimol/B2: 3.20531	Sterimol/B3: 3.98168
Sterimol/B4: 4.53995	Sterimol/L: 18.8526

Surface and Volume Properties
Accessible surface: 560.001	Positive charged surface: 267.788	Negative charged surface: 292.213	Volume: 287.625
Hydrophobic surface: 284.015	Hydrophilic surface: 275.986

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02287377
NCID-ZINC01646743