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MMsINC code: MMs00108891

Type: Tautomer
Formula: C₁₅H₁₄N₂O₇

SMILES:

O=C1C(C(=O)C)C(N(CC(OC)=O)C1=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H14N2O7/c1-8(18)12-13(9-4-3-5-10(6-9)17(22)23)16(7-11(19)24-2)15(21)14(12)20/h3-6,12-13H,7H2,1-2H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4156 kcal/mol

Physical Properties
Molecular Weight: 334.284 g/mol	logS: -3.1988	SlogP: 0.5209	Reactive groups: 1

Topological Properties
Globularity: 0.201319	Sterimol/B1: 2.82255	Sterimol/B2: 4.22503	Sterimol/B3: 5.76933
Sterimol/B4: 7.16215	Sterimol/L: 13.3843

Surface and Volume Properties
Accessible surface: 521.733	Positive charged surface: 272.617	Negative charged surface: 249.116	Volume: 282.5
Hydrophobic surface: 298.848	Hydrophilic surface: 222.885

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00108890
ASINEX-ZINC00285961