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MMsINC code: MMs02993275

Type: Neutral
Formula: C₁₇H₁₈N₂O₆

SMILES:

O1[N+]([O-])=C(C(OCC)=O)C(C1C(OCC)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H18N2O6/c1-3-23-16(20)14-13(15(25-19(14)22)17(21)24-4-2)11-9-18-12-8-6-5-7-10(11)12/h5-9,13,15,18H,3-4H2,1-2H3/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0758 kcal/mol

Physical Properties
Molecular Weight: 346.339 g/mol	logS: -4.09616	SlogP: 1.6428	Reactive groups: 0

Topological Properties
Globularity: 0.118878	Sterimol/B1: 2.77294	Sterimol/B2: 3.37528	Sterimol/B3: 5.35313
Sterimol/B4: 7.16645	Sterimol/L: 16.1671

Surface and Volume Properties
Accessible surface: 572.211	Positive charged surface: 357.02	Negative charged surface: 213.806	Volume: 313.5
Hydrophobic surface: 373.286	Hydrophilic surface: 198.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.