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MMsINC code: MMs02181037

Type: Neutral
Formula: C₁₄H₁₄N₂O₆

SMILES:

Oc1cc2c3CC(NC(c3[nH]c2cc1O)(C(O)=O)C)C(O)=O

InChI:

InChI=1/C14H14N2O6/c1-14(13(21)22)11-6(2-8(16-14)12(19)20)5-3-9(17)10(18)4-7(5)15-11/h3-4,8,15-18H,2H2,1H3,(H,19,20)(H,21,22)/t8-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5323 kcal/mol

Physical Properties
Molecular Weight: 306.274 g/mol	logS: -1.34706	SlogP: 0.78927	Reactive groups: 0

Topological Properties
Globularity: 0.0830179	Sterimol/B1: 2.10545	Sterimol/B2: 3.44858	Sterimol/B3: 4.72841
Sterimol/B4: 6.79447	Sterimol/L: 12.8841

Surface and Volume Properties
Accessible surface: 490.317	Positive charged surface: 292.308	Negative charged surface: 192.575	Volume: 257.75
Hydrophobic surface: 178.625	Hydrophilic surface: 311.692

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02181038
MDPI-ZINC03847521