MMsINC Database Search


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MMsINC code: MMs03288392

Type: Neutral
Formula: C₉H₁₈N₂O₆

SMILES:

OC(=O)C(N)CCC(=O)NC(CO)(CO)CO

InChI:

InChI=1/C9H18N2O6/c10-6(8(16)17)1-2-7(15)11-9(3-12,4-13)5-14/h6,12-14H,1-5,10H2,(H,11,15)(H,16,17)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7858 kcal/mol

Physical Properties
Molecular Weight: 250.251 g/mol	logS: 1.07362	SlogP: -2.9896	Reactive groups: 0

Topological Properties
Globularity: 0.102024	Sterimol/B1: 3.26672	Sterimol/B2: 3.47942	Sterimol/B3: 4.29503
Sterimol/B4: 4.43364	Sterimol/L: 14.2318

Surface and Volume Properties
Accessible surface: 471.477	Positive charged surface: 357.066	Negative charged surface: 114.411	Volume: 221.5
Hydrophobic surface: 166.752	Hydrophilic surface: 304.725

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.