MMsINC Database Search


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MMsINC code: MMs00497046

Type: Ionized
Formula: C₁₁H₈NO₄-

SMILES:

O=C1N(CC)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C11H9NO4/c1-2-12-9(13)7-4-3-6(11(15)16)5-8(7)10(12)14/h3-5H,2H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9502 kcal/mol

Physical Properties
Molecular Weight: 218.188 g/mol	logS: -2.49179	SlogP: -0.334	Reactive groups: 0

Topological Properties
Globularity: 0.0413696	Sterimol/B1: 2.09127	Sterimol/B2: 3.41997	Sterimol/B3: 3.74719
Sterimol/B4: 4.55769	Sterimol/L: 13.4202

Surface and Volume Properties
Accessible surface: 396.402	Positive charged surface: 196.999	Negative charged surface: 199.403	Volume: 190.75
Hydrophobic surface: 206.989	Hydrophilic surface: 189.413

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:

MMs00497045
CHEMBLOCK-ZINC00094795