MMsINC Database Search


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MMsINC code: MMs00533035

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O=C([O-])c1ccc(cc1)C([NH3+])CC(=O)[O-]

InChI:

InChI=1/C10H11NO4/c11-8(5-9(12)13)6-1-3-7(4-2-6)10(14)15/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.2053 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.39347	SlogP: -2.4314	Reactive groups: 0

Topological Properties
Globularity: 0.116379	Sterimol/B1: 2.48746	Sterimol/B2: 3.53521	Sterimol/B3: 3.61411
Sterimol/B4: 5.01201	Sterimol/L: 12.9714

Surface and Volume Properties
Accessible surface: 389.913	Positive charged surface: 195.371	Negative charged surface: 194.542	Volume: 185.25
Hydrophobic surface: 163	Hydrophilic surface: 226.913

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

MMs00533034
CHEMBLOCK-ZINC02586170