MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01738303

Type: Tautomer
Formula: C₁₈H₁₅NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)C(=O)\C=C(\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/h2-11,20H,1H3,(H,19,22)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.033 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.24785	SlogP: 2.5799	Reactive groups: 1

Topological Properties
Globularity: 0.0371727	Sterimol/B1: 2.1462	Sterimol/B2: 2.67304	Sterimol/B3: 3.71628
Sterimol/B4: 8.88495	Sterimol/L: 15.303

Surface and Volume Properties
Accessible surface: 565.613	Positive charged surface: 349.83	Negative charged surface: 215.783	Volume: 300.625
Hydrophobic surface: 444.318	Hydrophilic surface: 121.295

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:

MMs01738299
IBS-ZINC00490778