MMsINC Database Search


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MMsINC code: MMs03329534

Type: Tautomer
Formula: C₁₁H₁₂N₂O₅

SMILES:

Oc1cc(O)ccc1C(=O)NNC(=O)CC(=O)C

InChI:

InChI=1/C11H12N2O5/c1-6(14)4-10(17)12-13-11(18)8-3-2-7(15)5-9(8)16/h2-3,5,15-16H,4H2,1H3,(H,12,17)(H,13,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7618 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -1.31223	SlogP: -0.1621	Reactive groups: 1

Topological Properties
Globularity: 0.00851741	Sterimol/B1: 2.32779	Sterimol/B2: 2.4623	Sterimol/B3: 3.83417
Sterimol/B4: 4.59977	Sterimol/L: 16.3158

Surface and Volume Properties
Accessible surface: 468.854	Positive charged surface: 285.285	Negative charged surface: 183.569	Volume: 219.625
Hydrophobic surface: 248.025	Hydrophilic surface: 220.829

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs03329532
PUBCHEM-ZINC05631652