MMsINC Database Search


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MMsINC code: MMs01872080

Type: Ionized
Formula: C₁₂H₁₀NO₃-

SMILES:

O(CC)c1cc(nc2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C12H11NO3/c1-2-16-11-7-10(12(14)15)13-9-6-4-3-5-8(9)11/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)=67.152 kcal/mol

Physical Properties
Molecular Weight: 216.216 g/mol	logS: -2.73378	SlogP: 0.997	Reactive groups: 0

Topological Properties
Globularity: 0.0177421	Sterimol/B1: 2.38462	Sterimol/B2: 2.38496	Sterimol/B3: 3.67141
Sterimol/B4: 7.63313	Sterimol/L: 12.2521

Surface and Volume Properties
Accessible surface: 424.168	Positive charged surface: 233.41	Negative charged surface: 185.349	Volume: 203.875
Hydrophobic surface: 289.389	Hydrophilic surface: 134.779

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:

MMs01872079
IBS-ZINC03883043