MMsINC Database Search


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MMsINC code: MMs03018017

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7799 kcal/mol

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

Topological Properties
Globularity: 0.118142	Sterimol/B1: 3.24808	Sterimol/B2: 3.42292	Sterimol/B3: 3.49516
Sterimol/B4: 5.2827	Sterimol/L: 12.4063

Surface and Volume Properties
Accessible surface: 438.096	Positive charged surface: 338.057	Negative charged surface: 100.039	Volume: 209.5
Hydrophobic surface: 187.39	Hydrophilic surface: 250.706

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.