MMsINC Database Search


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MMsINC code: MMs00445372

Type: Ionized
Formula: C₁₁H₈NO₄-

SMILES:

o1nc(cc1C(=O)[O-])-c1cc(OC)ccc1

InChI:

InChI=1/C11H9NO4/c1-15-8-4-2-3-7(5-8)9-6-10(11(13)14)16-12-9/h2-6H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2721 kcal/mol

Physical Properties
Molecular Weight: 218.188 g/mol	logS: -2.85956	SlogP: 0.7137	Reactive groups: 0

Topological Properties
Globularity: 0.00597957	Sterimol/B1: 2.38868	Sterimol/B2: 2.38923	Sterimol/B3: 2.71494
Sterimol/B4: 5.4137	Sterimol/L: 14.4378

Surface and Volume Properties
Accessible surface: 415.289	Positive charged surface: 205.355	Negative charged surface: 209.934	Volume: 192.125
Hydrophobic surface: 279.144	Hydrophilic surface: 136.145

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00445371
ASINEX-ZINC06681898