MMsINC Database Search


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MMsINC code: MMs03407654

Type: Neutral
Formula: C₉H₁₄N₂O₆

SMILES:

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

InChI:

InChI=1/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4-8,12-15H,3H2,(H,10,16)/t4-,5-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9634 kcal/mol

Physical Properties
Molecular Weight: 246.219 g/mol	logS: 0.83747	SlogP: -2.7173	Reactive groups: 0

Topological Properties
Globularity: 0.117303	Sterimol/B1: 2.38861	Sterimol/B2: 3.60348	Sterimol/B3: 3.89827
Sterimol/B4: 5.41592	Sterimol/L: 11.9455

Surface and Volume Properties
Accessible surface: 430.604	Positive charged surface: 304.849	Negative charged surface: 125.754	Volume: 205.625
Hydrophobic surface: 160.278	Hydrophilic surface: 270.326

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.