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MMsINC code: MMs03167975

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(NC(OCc1ccccc1)=O)C

InChI:

InChI=1/C18H18N2O6/c1-13(19-18(22)26-12-14-5-3-2-4-6-14)17(21)25-11-15-7-9-16(10-8-15)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9315 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -4.90134	SlogP: 3.4857	Reactive groups: 0

Topological Properties
Globularity: 0.0325808	Sterimol/B1: 1.969	Sterimol/B2: 3.16257	Sterimol/B3: 4.10494
Sterimol/B4: 6.12176	Sterimol/L: 21.9413

Surface and Volume Properties
Accessible surface: 649.892	Positive charged surface: 344.358	Negative charged surface: 305.534	Volume: 327.375
Hydrophobic surface: 447.053	Hydrophilic surface: 202.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.