MMsINC Database Search


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MMsINC code: MMs02468996

Type: Neutral
Formula: C₇H₁₀N₂O₇

SMILES:

O1C(CO)C(O)C(O)C1N1OC(=O)NC1=O

InChI:

InChI=1/C7H10N2O7/c10-1-2-3(11)4(12)5(15-2)9-6(13)8-7(14)16-9/h2-5,10-12H,1H2,(H,8,13,14)/t2-,3-,4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0526 kcal/mol

Physical Properties
Molecular Weight: 234.164 g/mol	logS: 0.21218	SlogP: -2.4978	Reactive groups: 0

Topological Properties
Globularity: 0.24412	Sterimol/B1: 3.18791	Sterimol/B2: 3.98161	Sterimol/B3: 3.98331
Sterimol/B4: 5.18102	Sterimol/L: 10.9944

Surface and Volume Properties
Accessible surface: 387.843	Positive charged surface: 256.857	Negative charged surface: 130.986	Volume: 177.625
Hydrophobic surface: 103.198	Hydrophilic surface: 284.645

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