MMsINC Database Search


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MMsINC code: MMs00496666

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O(CC(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1495 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.901	SlogP: -0.2263	Reactive groups: 0

Topological Properties
Globularity: 0.0188805	Sterimol/B1: 2.95324	Sterimol/B2: 2.95426	Sterimol/B3: 3.47215
Sterimol/B4: 4.1187	Sterimol/L: 14.8581

Surface and Volume Properties
Accessible surface: 421.897	Positive charged surface: 221.263	Negative charged surface: 200.633	Volume: 190.875
Hydrophobic surface: 261.954	Hydrophilic surface: 159.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00496665
CHEMBLOCK-ZINC00093096