MMsINC Database Search


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MMsINC code: MMs00571064

Type: Neutral
Formula: C₁₉H₁₈N₂O₆

SMILES:

O1CCOc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3)c(cc12)C(=O)C(C)C

InChI:

InChI=1/C19H18N2O6/c1-11(2)18(22)14-9-16-17(27-7-6-26-16)10-15(14)20-19(23)12-4-3-5-13(8-12)21(24)25/h3-5,8-11H,6-7H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.502 kcal/mol

Physical Properties
Molecular Weight: 370.361 g/mol	logS: -5.11051	SlogP: 3.457	Reactive groups: 0

Topological Properties
Globularity: 0.058399	Sterimol/B1: 1.969	Sterimol/B2: 3.33606	Sterimol/B3: 4.73122
Sterimol/B4: 9.45125	Sterimol/L: 16.9872

Surface and Volume Properties
Accessible surface: 603.552	Positive charged surface: 356.791	Negative charged surface: 246.761	Volume: 329.375
Hydrophobic surface: 420.678	Hydrophilic surface: 182.874

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.