MMsINC Database Search


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MMsINC code: MMs03470481

Type: Ionized
Formula: C₁₈H₁₃O₅-

SMILES:

O=C(CC(=O)\C=C(/O)\C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H14O5/c19-15(11-17(21)18(22)23)10-16(20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11,21H,10H2,(H,22,23)/p-1/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0506 kcal/mol

Physical Properties
Molecular Weight: 309.297 g/mol	logS: -4.76563	SlogP: 1.6873	Reactive groups: 1

Topological Properties
Globularity: 0.0325556	Sterimol/B1: 3.0328	Sterimol/B2: 3.57273	Sterimol/B3: 3.81297
Sterimol/B4: 5.15092	Sterimol/L: 18.8654

Surface and Volume Properties
Accessible surface: 551.874	Positive charged surface: 253.575	Negative charged surface: 293.863	Volume: 286.875
Hydrophobic surface: 361.845	Hydrophilic surface: 190.029

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

search links for this molecule:

Parent related molecule:

MMs03470478
PUBCHEM-ZINC05974769