MMsINC Database Search


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MMsINC code: MMs03504800

Type: Neutral
Formula: C₁₀H₁₆N₂O₆

SMILES:

O1C(CO)C(O)CC1N1CC(O)(C)C(=O)NC1=O

InChI:

InChI=1/C10H16N2O6/c1-10(17)4-12(9(16)11-8(10)15)7-2-5(14)6(3-13)18-7/h5-7,13-14,17H,2-4H2,1H3,(H,11,15,16)/t5-,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5898 kcal/mol

Physical Properties
Molecular Weight: 260.246 g/mol	logS: -0.12806	SlogP: -2.2426	Reactive groups: 0

Topological Properties
Globularity: 0.15885	Sterimol/B1: 2.7846	Sterimol/B2: 3.20236	Sterimol/B3: 4.77179
Sterimol/B4: 5.40285	Sterimol/L: 12.359

Surface and Volume Properties
Accessible surface: 443.377	Positive charged surface: 312.752	Negative charged surface: 130.625	Volume: 221.125
Hydrophobic surface: 189.391	Hydrophilic surface: 253.986

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.