MMsINC Database Search


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MMsINC code: MMs02363159

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O=C([O-])C(C([NH3+])C(=O)[O-])c1ccccc1

InChI:

InChI=1/C10H11NO4/c11-8(10(14)15)7(9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.843 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.47402	SlogP: -3.1195	Reactive groups: 0

Topological Properties
Globularity: 0.258004	Sterimol/B1: 3.32569	Sterimol/B2: 3.60428	Sterimol/B3: 3.8978
Sterimol/B4: 5.18516	Sterimol/L: 11.5326

Surface and Volume Properties
Accessible surface: 382.397	Positive charged surface: 190.273	Negative charged surface: 192.124	Volume: 185.875
Hydrophobic surface: 184.447	Hydrophilic surface: 197.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs02363158
NCID-ZINC01753262