MMsINC Database Search


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MMsINC code: MMs00109357

Type: Neutral
Formula: C₁₇H₁₇NO₇

SMILES:

O=C1C(C(OC)=O)C(CC(=O)C1C(=O)c1ccc([N+](=O)[O-])cc1)(C)C

InChI:

InChI=1/C17H17NO7/c1-17(2)8-11(19)12(15(21)13(17)16(22)25-3)14(20)9-4-6-10(7-5-9)18(23)24/h4-7,12-13H,8H2,1-3H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1854 kcal/mol

Physical Properties
Molecular Weight: 347.323 g/mol	logS: -4.32682	SlogP: 1.751	Reactive groups: 0

Topological Properties
Globularity: 0.0981426	Sterimol/B1: 2.57967	Sterimol/B2: 2.68078	Sterimol/B3: 4.87634
Sterimol/B4: 7.14574	Sterimol/L: 16.2836

Surface and Volume Properties
Accessible surface: 550.216	Positive charged surface: 287.35	Negative charged surface: 262.866	Volume: 301.125
Hydrophobic surface: 339.744	Hydrophilic surface: 210.472

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00109358 ASINEX-ZINC00287386	MMs00109361 ASINEX-ZINC00287386	MMs00109360 ASINEX-ZINC00287386
MMs00109359 ASINEX-ZINC00287386