MMsINC Database Search


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MMsINC code: MMs03266549

Type: Ionized
Formula: C₁₆H₁₁O₄-

SMILES:

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

InChI:

InChI=1/C16H12O4/c17-14(10-15(18)16(19)20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10,18H,(H,19,20)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4852 kcal/mol

Physical Properties
Molecular Weight: 267.26 g/mol	logS: -4.55236	SlogP: 1.7281	Reactive groups: 1

Topological Properties
Globularity: 0.0248053	Sterimol/B1: 2.58728	Sterimol/B2: 2.99333	Sterimol/B3: 3.7245
Sterimol/B4: 4.51185	Sterimol/L: 17.1398

Surface and Volume Properties
Accessible surface: 496.88	Positive charged surface: 224.943	Negative charged surface: 267.349	Volume: 251
Hydrophobic surface: 336.076	Hydrophilic surface: 160.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03266546
PUBCHEM-ZINC05425501