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MMsINC code: MMs01493430

Type: Neutral
Formula: C₁₉H₁₈N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1cc2CCCc2cc1)=O

InChI:

InChI=1/C19H18N2O6/c1-26-17-8-6-14(10-16(17)21(24)25)19(23)27-11-18(22)20-15-7-5-12-3-2-4-13(12)9-15/h5-10H,2-4,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.053 kcal/mol

Physical Properties
Molecular Weight: 370.361 g/mol	logS: -5.96467	SlogP: 2.88754	Reactive groups: 0

Topological Properties
Globularity: 0.0137498	Sterimol/B1: 1.969	Sterimol/B2: 3.17669	Sterimol/B3: 3.31212
Sterimol/B4: 7.28801	Sterimol/L: 20.5542

Surface and Volume Properties
Accessible surface: 641.279	Positive charged surface: 400.02	Negative charged surface: 241.259	Volume: 329.125
Hydrophobic surface: 475.248	Hydrophilic surface: 166.031

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