MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01503411

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COc2ccc(OCC)cc2)COC1

InChI:

InChI=1/C17H17NO6/c1-2-22-15-3-5-16(6-4-15)23-10-13-8-14(18(19)20)7-12-9-21-11-24-17(12)13/h3-8H,2,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7291 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -4.3919	SlogP: 3.9718	Reactive groups: 0

Topological Properties
Globularity: 0.00991436	Sterimol/B1: 2.44554	Sterimol/B2: 2.71128	Sterimol/B3: 4.85345
Sterimol/B4: 6.66527	Sterimol/L: 17.3249

Surface and Volume Properties
Accessible surface: 586.382	Positive charged surface: 356.457	Negative charged surface: 229.925	Volume: 297.375
Hydrophobic surface: 414.224	Hydrophilic surface: 172.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.