MMsINC Database Search


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MMsINC code: MMs02187660

Type: Ionized
Formula: C₁₁H₁₀NO₄-

SMILES:

Oc1ccc(cc1)\C=C(\NC(=O)C)/C(=O)[O-]

InChI:

InChI=1/C11H11NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-6,14H,1H3,(H,12,13)(H,15,16)/p-1/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.016 kcal/mol

Physical Properties
Molecular Weight: 220.204 g/mol	logS: -2.00408	SlogP: -0.3809	Reactive groups: 0

Topological Properties
Globularity: 0.137221	Sterimol/B1: 1.97712	Sterimol/B2: 3.03991	Sterimol/B3: 3.96298
Sterimol/B4: 6.82137	Sterimol/L: 12.1356

Surface and Volume Properties
Accessible surface: 427.873	Positive charged surface: 216.341	Negative charged surface: 211.532	Volume: 200.875
Hydrophobic surface: 256.489	Hydrophilic surface: 171.384

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02187659
MDPI-ZINC04712375