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MMsINC code: MMs01901002

Type: Ionized
Formula: C₁₇H₁₂O₄-2

SMILES:

O=C([O-])/C(=C\c1cc2c(cc1)cccc2)/C(=C\C(=O)[O-])/C

InChI:

InChI=1/C17H14O4/c1-11(8-16(18)19)15(17(20)21)10-12-6-7-13-4-2-3-5-14(13)9-12/h2-10H,1H3,(H,18,19)(H,20,21)/p-2/b11-8+,15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.273 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -5.10053	SlogP: 0.6693	Reactive groups: 0

Topological Properties
Globularity: 0.147803	Sterimol/B1: 2.35947	Sterimol/B2: 3.44219	Sterimol/B3: 5.92436
Sterimol/B4: 6.16112	Sterimol/L: 13.9352

Surface and Volume Properties
Accessible surface: 490.837	Positive charged surface: 222.526	Negative charged surface: 259.644	Volume: 267.125
Hydrophobic surface: 320.699	Hydrophilic surface: 170.138

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs01901001
IBS-ZINC04844124