MMsINC Database Search


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MMsINC code: MMs02462795

Type: Neutral
Formula: C₉H₁₂N₂O₇

SMILES:

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

InChI:

InChI=1/C9H12N2O7/c12-2-3-6(15)7(16)8(18-3)11-5(14)1-4(13)10-9(11)17/h3,6-8,12,15-16H,1-2H2,(H,10,13,17)/t3-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3333 kcal/mol

Physical Properties
Molecular Weight: 260.202 g/mol	logS: 0.13169	SlogP: -3.1061	Reactive groups: 0

Topological Properties
Globularity: 0.112917	Sterimol/B1: 2.42543	Sterimol/B2: 2.88549	Sterimol/B3: 3.91976
Sterimol/B4: 6.06128	Sterimol/L: 11.5479

Surface and Volume Properties
Accessible surface: 407.583	Positive charged surface: 281.364	Negative charged surface: 126.219	Volume: 201.125
Hydrophobic surface: 142.304	Hydrophilic surface: 265.279

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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: no related molecules available.