MMsINC Database Search


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MMsINC code: MMs00501765

Type: Ionized
Formula: C₁₂H₁₀NO₄-

SMILES:

OC(=O)CC(C(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H11NO4/c14-11(15)5-8(12(16)17)9-6-13-10-4-2-1-3-7(9)10/h1-4,6,8,13H,5H2,(H,14,15)(H,16,17)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2001 kcal/mol

Physical Properties
Molecular Weight: 232.215 g/mol	logS: -1.71842	SlogP: 0.4761	Reactive groups: 0

Topological Properties
Globularity: 0.107409	Sterimol/B1: 2.5199	Sterimol/B2: 3.25085	Sterimol/B3: 4.55576
Sterimol/B4: 6.0385	Sterimol/L: 13.0206

Surface and Volume Properties
Accessible surface: 422.64	Positive charged surface: 205.376	Negative charged surface: 213.394	Volume: 206.5
Hydrophobic surface: 216.532	Hydrophilic surface: 206.108

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00501764
CHEMBLOCK-ZINC00141570