MMsINC Database Search


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MMsINC code: MMs02425887

Type: Neutral
Formula: C₉H₁₆N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1N1CCC(O)NC1=O

InChI:

InChI=1/C9H16N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4-8,12-15H,1-3H2,(H,10,16)/t4-,5+,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0239 kcal/mol

Physical Properties
Molecular Weight: 248.235 g/mol	logS: 0.90827	SlogP: -2.8409	Reactive groups: 0

Topological Properties
Globularity: 0.0985559	Sterimol/B1: 2.6951	Sterimol/B2: 3.25266	Sterimol/B3: 3.41595
Sterimol/B4: 5.50293	Sterimol/L: 12.901

Surface and Volume Properties
Accessible surface: 430.897	Positive charged surface: 337.898	Negative charged surface: 92.9993	Volume: 208.875
Hydrophobic surface: 197.363	Hydrophilic surface: 233.534

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.