MMsINC Database Search


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MMsINC code: MMs02347137

Type: Ionized
Formula: C₁₂H₁₀NO₃-

SMILES:

O(CC)c1c2c(ncc1C(=O)[O-])cccc2

InChI:

InChI=1/C12H11NO3/c1-2-16-11-8-5-3-4-6-10(8)13-7-9(11)12(14)15/h3-7H,2H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7263 kcal/mol

Physical Properties
Molecular Weight: 216.216 g/mol	logS: -2.58086	SlogP: 0.997	Reactive groups: 0

Topological Properties
Globularity: 0.0463367	Sterimol/B1: 2.54936	Sterimol/B2: 2.63773	Sterimol/B3: 3.08343
Sterimol/B4: 7.16927	Sterimol/L: 11.4488

Surface and Volume Properties
Accessible surface: 403.259	Positive charged surface: 227.973	Negative charged surface: 171.561	Volume: 202
Hydrophobic surface: 277.585	Hydrophilic surface: 125.674

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

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Parent related molecule:

MMs02347136
NCID-ZINC01722731