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MMsINC code: MMs03481298

Type: Neutral
Formula: C₁₀H₁₂N₂O₇

SMILES:

O1C(C(OC)=O)C(O)C(O)C1N1C=CC(=O)NC1=O

InChI:

InChI=1/C10H12N2O7/c1-18-9(16)7-5(14)6(15)8(19-7)12-3-2-4(13)11-10(12)17/h2-3,5-8,14-15H,1H3,(H,11,13,17)/t5-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9847 kcal/mol

Physical Properties
Molecular Weight: 272.213 g/mol	logS: -0.48236	SlogP: -2.3284	Reactive groups: 0

Topological Properties
Globularity: 0.0881506	Sterimol/B1: 2.33146	Sterimol/B2: 2.99498	Sterimol/B3: 3.18474
Sterimol/B4: 5.90326	Sterimol/L: 14.5343

Surface and Volume Properties
Accessible surface: 449.508	Positive charged surface: 296.875	Negative charged surface: 152.633	Volume: 217.625
Hydrophobic surface: 213.027	Hydrophilic surface: 236.481

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03481299
PUBCHEM-ZINC05997304