MMsINC Database Search


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MMsINC code: MMs00424955

Type: Ionized
Formula: C₁₁H₈NO₄-

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)[O-]

InChI:

InChI=1/C11H9NO4/c1-15-9-5-3-2-4-7(9)10-6-8(11(13)14)12-16-10/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)=61.9464 kcal/mol

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

Topological Properties
Globularity: 0.026106	Sterimol/B1: 2.43218	Sterimol/B2: 2.5012	Sterimol/B3: 2.92287
Sterimol/B4: 7.57635	Sterimol/L: 12.6665

Surface and Volume Properties
Accessible surface: 413.544	Positive charged surface: 222.975	Negative charged surface: 190.569	Volume: 192.375
Hydrophobic surface: 287.427	Hydrophilic surface: 126.117

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:

MMs00424954
ASINEX-ZINC04992770