MMsINC Database Search


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MMsINC code: MMs02137402

Type: Ionized
Formula: C₁₅H₁₂N₂O₆-2

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC(CC(=O)[O-])C(=O)[O-])c1C

InChI:

InChI=1/C15H14N2O6/c1-8-12(13(17-23-8)9-5-3-2-4-6-9)14(20)16-10(15(21)22)7-11(18)19/h2-6,10H,7H2,1H3,(H,16,20)(H,18,19)(H,21,22)/p-2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1075 kcal/mol

Physical Properties
Molecular Weight: 316.269 g/mol	logS: -3.28043	SlogP: -1.36168	Reactive groups: 0

Topological Properties
Globularity: 0.0461995	Sterimol/B1: 2.53073	Sterimol/B2: 2.98762	Sterimol/B3: 3.28289
Sterimol/B4: 8.58478	Sterimol/L: 14.9714

Surface and Volume Properties
Accessible surface: 505.232	Positive charged surface: 222.108	Negative charged surface: 283.125	Volume: 271.375
Hydrophobic surface: 306.55	Hydrophilic surface: 198.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02137401
MAYBRIDGE-ZINC00131472