MMsINC Database Search


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MMsINC code: MMs01557571

Type: Neutral
Formula: C₁₆H₁₃NO₆

SMILES:

O1c2cc(ccc2OC1)COC(=O)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C16H13NO6/c1-10-12(3-2-4-13(10)17(19)20)16(18)21-8-11-5-6-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.939 kcal/mol

Physical Properties
Molecular Weight: 315.281 g/mol	logS: -4.44031	SlogP: 3.25532	Reactive groups: 0

Topological Properties
Globularity: 0.0563299	Sterimol/B1: 2.02579	Sterimol/B2: 3.2401	Sterimol/B3: 4.3654
Sterimol/B4: 6.70013	Sterimol/L: 17.3104

Surface and Volume Properties
Accessible surface: 533.229	Positive charged surface: 297.25	Negative charged surface: 235.98	Volume: 272.875
Hydrophobic surface: 375.919	Hydrophilic surface: 157.31

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.