MMsINC Database Search


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MMsINC code: MMs02648305

Type: Tautomer
Formula: C₁₆H₁₉NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)C(=O)\C=C(\O)/C(C)(C)C)C

InChI:

InChI=1/C16H19NO5/c1-16(2,3)13(19)9-12(18)14(20)17-11-8-6-5-7-10(11)15(21)22-4/h5-9,19H,1-4H3,(H,17,20)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.49 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -3.09262	SlogP: 2.4688	Reactive groups: 1

Topological Properties
Globularity: 0.0466451	Sterimol/B1: 2.12982	Sterimol/B2: 4.51575	Sterimol/B3: 5.19665
Sterimol/B4: 5.83332	Sterimol/L: 14.9256

Surface and Volume Properties
Accessible surface: 553.355	Positive charged surface: 363.877	Negative charged surface: 189.478	Volume: 286
Hydrophobic surface: 392.501	Hydrophilic surface: 160.854

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs02648301
PUBCHEM-ZINC00268079