MMsINC Database Search


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MMsINC code: MMs00073163

Type: Ionized
Formula: C₁₃H₁₀NO₃-

SMILES:

O=C(C)c1c(c2c(nc1C)cccc2)C(=O)[O-]

InChI:

InChI=1/C13H11NO3/c1-7-11(8(2)15)12(13(16)17)9-5-3-4-6-10(9)14-7/h3-6H,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8897 kcal/mol

Physical Properties
Molecular Weight: 228.227 g/mol	logS: -2.82893	SlogP: 1.10932	Reactive groups: 0

Topological Properties
Globularity: 0.0630818	Sterimol/B1: 2.49182	Sterimol/B2: 3.09468	Sterimol/B3: 3.35455
Sterimol/B4: 7.16339	Sterimol/L: 11.8813

Surface and Volume Properties
Accessible surface: 409.61	Positive charged surface: 197.957	Negative charged surface: 206.362	Volume: 212.875
Hydrophobic surface: 296.447	Hydrophilic surface: 113.163

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:

MMs00073162
ASINEX-ZINC00089963