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MMsINC code: MMs00014252

Type: Ionized
Formula: C₁₀H₉NO₄-2

SMILES:

O=C([O-])c1ccc(cc1)C(N)(C(=O)[O-])C

InChI:

InChI=1/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/p-2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.918 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -1.86315	SlogP: -1.7146	Reactive groups: 0

Topological Properties
Globularity: 0.13271	Sterimol/B1: 2.23663	Sterimol/B2: 3.59993	Sterimol/B3: 3.97358
Sterimol/B4: 5.45124	Sterimol/L: 11.3954

Surface and Volume Properties
Accessible surface: 382.777	Positive charged surface: 173.838	Negative charged surface: 208.94	Volume: 185.5
Hydrophobic surface: 164.154	Hydrophilic surface: 218.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00014251
ACROSORGANICS-ZINC02558033