MMsINC Database Search


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MMsINC code: MMs03213635

Type: Neutral
Formula: C₉H₁₄N₂O₇

SMILES:

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

InChI:

InChI=1/C9H14N2O7/c12-2-3-6(15)7(16)8(18-3)11-5(14)1-4(13)10-9(11)17/h3,5-8,12,14-16H,1-2H2,(H,10,13,17)/t3-,5-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3179 kcal/mol

Physical Properties
Molecular Weight: 262.218 g/mol	logS: 0.84081	SlogP: -3.3143	Reactive groups: 0

Topological Properties
Globularity: 0.142222	Sterimol/B1: 2.31404	Sterimol/B2: 4.05042	Sterimol/B3: 4.21698
Sterimol/B4: 4.76524	Sterimol/L: 12.154

Surface and Volume Properties
Accessible surface: 435.651	Positive charged surface: 306.01	Negative charged surface: 129.641	Volume: 210.75
Hydrophobic surface: 144.053	Hydrophilic surface: 291.598

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.