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MMsINC code: MMs01604149

Type: Neutral
Formula: C₁₉H₁₈N₂O₇

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(OCC(=O)Nc1cc(ccc1C)C)=O

InChI:

InChI=1/C19H18N2O7/c1-11-3-4-12(2)14(7-11)20-18(22)10-28-19(23)13-8-16-17(27-6-5-26-16)9-15(13)21(24)25/h3-4,7-9H,5-6,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.077 kcal/mol

Physical Properties
Molecular Weight: 386.36 g/mol	logS: -5.43726	SlogP: 2.77834	Reactive groups: 0

Topological Properties
Globularity: 0.0220834	Sterimol/B1: 2.0164	Sterimol/B2: 2.97995	Sterimol/B3: 3.53753
Sterimol/B4: 9.21319	Sterimol/L: 18.4371

Surface and Volume Properties
Accessible surface: 648.098	Positive charged surface: 393.949	Negative charged surface: 254.148	Volume: 336.375
Hydrophobic surface: 494.38	Hydrophilic surface: 153.718

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.