MMsINC Database Search


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MMsINC code: MMs02240016

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O(C(=O)c1cc(ccc1NC)C(=O)[O-])C

InChI:

InChI=1/C10H11NO4/c1-11-8-4-3-6(9(12)13)5-7(8)10(14)15-2/h3-5,11H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8474 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.79292	SlogP: -0.1216	Reactive groups: 0

Topological Properties
Globularity: 0.0227095	Sterimol/B1: 2.38529	Sterimol/B2: 2.38606	Sterimol/B3: 2.52194
Sterimol/B4: 9.08478	Sterimol/L: 10.7973

Surface and Volume Properties
Accessible surface: 405.685	Positive charged surface: 268.5	Negative charged surface: 137.185	Volume: 187.875
Hydrophobic surface: 274.22	Hydrophilic surface: 131.465

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

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:

MMs02240015
NCID-ZINC01583113