MMsINC Database Search


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MMsINC code: MMs01738300

Type: Tautomer
Formula: C₁₈H₁₅NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)C(=O)CC(=O)c1ccccc1)C

InChI:

InChI=1/C18H15NO5/c1-24-18(23)13-9-5-6-10-14(13)19-17(22)16(21)11-15(20)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.043 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.28122	SlogP: 2.2538	Reactive groups: 0

Topological Properties
Globularity: 0.019252	Sterimol/B1: 1.969	Sterimol/B2: 2.34185	Sterimol/B3: 3.38316
Sterimol/B4: 8.7957	Sterimol/L: 17.5506

Surface and Volume Properties
Accessible surface: 576.62	Positive charged surface: 346.937	Negative charged surface: 229.683	Volume: 298.5
Hydrophobic surface: 452.085	Hydrophilic surface: 124.535

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01738299
IBS-ZINC00490778