MMsINC Database Search


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MMsINC code: MMs01474525

Type: Neutral
Formula: C₁₈H₁₄N₂O₅

SMILES:

o1nc(-c2ccccc2)c(C(OCc2ccc([N+](=O)[O-])cc2)=O)c1C

InChI:

InChI=1/C18H14N2O5/c1-12-16(17(19-25-12)14-5-3-2-4-6-14)18(21)24-11-13-7-9-15(10-8-13)20(22)23/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3878 kcal/mol

Physical Properties
Molecular Weight: 338.319 g/mol	logS: -5.67966	SlogP: 4.18162	Reactive groups: 0

Topological Properties
Globularity: 0.0654225	Sterimol/B1: 2.3351	Sterimol/B2: 2.99861	Sterimol/B3: 4.21634
Sterimol/B4: 10.0486	Sterimol/L: 16.0012

Surface and Volume Properties
Accessible surface: 573.591	Positive charged surface: 247.022	Negative charged surface: 326.568	Volume: 304
Hydrophobic surface: 428.761	Hydrophilic surface: 144.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.