MMsINC Database Search


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MMsINC code: MMs03213547

Type: Neutral
Formula: C₉H₁₄N₂O₇

SMILES:

O1C(CO)C(O)CC1N1C(O)C(O)C(=O)NC1=O

InChI:

InChI=1/C9H14N2O7/c12-2-4-3(13)1-5(18-4)11-8(16)6(14)7(15)10-9(11)17/h3-6,8,12-14,16H,1-2H2,(H,10,15,17)/t3-,4+,5+,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3077 kcal/mol

Physical Properties
Molecular Weight: 262.218 g/mol	logS: 0.52096	SlogP: -3.3143	Reactive groups: 0

Topological Properties
Globularity: 0.121749	Sterimol/B1: 2.42797	Sterimol/B2: 3.1139	Sterimol/B3: 3.94022
Sterimol/B4: 5.4723	Sterimol/L: 12.4947

Surface and Volume Properties
Accessible surface: 432.41	Positive charged surface: 301.611	Negative charged surface: 130.798	Volume: 209.625
Hydrophobic surface: 143.53	Hydrophilic surface: 288.88

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.