MMsINC Database Search


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MMsINC code: MMs01654173

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O1c2c(OCC1COC(=O)c1cc(C)c([N+](=O)[O-])cc1)cccc2

InChI:

InChI=1/C17H15NO6/c1-11-8-12(6-7-14(11)18(20)21)17(19)23-10-13-9-22-15-4-2-3-5-16(15)24-13/h2-8,13H,9-10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.6 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -4.76125	SlogP: 2.90002	Reactive groups: 0

Topological Properties
Globularity: 0.0247988	Sterimol/B1: 2.2864	Sterimol/B2: 3.57213	Sterimol/B3: 3.86918
Sterimol/B4: 5.63918	Sterimol/L: 17.6493

Surface and Volume Properties
Accessible surface: 574.019	Positive charged surface: 317.953	Negative charged surface: 256.066	Volume: 290.875
Hydrophobic surface: 447.81	Hydrophilic surface: 126.209

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.