MMsINC Database Search


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MMsINC code: MMs00360491

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O1c2c(OCC1C(NCc1ccc([N+](=O)[O-])cc1)C)cccc2

InChI:

InChI=1/C17H18N2O4/c1-12(17-11-22-15-4-2-3-5-16(15)23-17)18-10-13-6-8-14(9-7-13)19(20)21/h2-9,12,17-18H,10-11H2,1H3/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7937 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.28676	SlogP: 3.1793	Reactive groups: 0

Topological Properties
Globularity: 0.0842334	Sterimol/B1: 2.10767	Sterimol/B2: 2.13084	Sterimol/B3: 5.19431
Sterimol/B4: 7.19229	Sterimol/L: 16.9408

Surface and Volume Properties
Accessible surface: 564.968	Positive charged surface: 315.635	Negative charged surface: 249.332	Volume: 293.75
Hydrophobic surface: 433.45	Hydrophilic surface: 131.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00360492
ASINEX-ZINC04696752