MMsINC Database Search


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MMsINC code: MMs00066442

Type: Ionized
Formula: C₁₃H₁₂NO₆-

SMILES:

O1CN(C(OCc2ccccc2)=O)C(CC(=O)[O-])C1=O

InChI:

InChI=1/C13H13NO6/c15-11(16)6-10-12(17)20-8-14(10)13(18)19-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.29086 kcal/mol

Physical Properties
Molecular Weight: 278.24 g/mol	logS: -1.90256	SlogP: -0.0855	Reactive groups: 0

Topological Properties
Globularity: 0.0928386	Sterimol/B1: 3.31932	Sterimol/B2: 3.84735	Sterimol/B3: 3.88983
Sterimol/B4: 4.26307	Sterimol/L: 15.4372

Surface and Volume Properties
Accessible surface: 496.058	Positive charged surface: 263.495	Negative charged surface: 232.563	Volume: 241.375
Hydrophobic surface: 290.713	Hydrophilic surface: 205.345

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00066441
ASINEX-ZINC00057087