MMsINC Database Search


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MMsINC code: MMs01557177

Type: Neutral
Formula: C₁₆H₁₃NO₇

SMILES:

O1c2cc(ccc2OC1)COC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C16H13NO7/c1-21-13-5-3-11(7-12(13)17(19)20)16(18)22-8-10-2-4-14-15(6-10)24-9-23-14/h2-7H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8267 kcal/mol

Physical Properties
Molecular Weight: 331.28 g/mol	logS: -4.33022	SlogP: 2.9555	Reactive groups: 0

Topological Properties
Globularity: 0.0469831	Sterimol/B1: 1.969	Sterimol/B2: 3.54812	Sterimol/B3: 3.99767
Sterimol/B4: 7.23787	Sterimol/L: 17.3405

Surface and Volume Properties
Accessible surface: 565.664	Positive charged surface: 342.236	Negative charged surface: 223.428	Volume: 283.875
Hydrophobic surface: 387.041	Hydrophilic surface: 178.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.