MMsINC Database Search


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MMsINC code: MMs02456531

Type: Neutral
Formula: C₁₁H₁₉N₃O₆

SMILES:

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

InChI:

InChI=1/C11H19N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h6-10,15,17-18H,2-4H2,1H3,(H,12,16)(H,13,19)/t6-,7+,8+,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5764 kcal/mol

Physical Properties
Molecular Weight: 289.288 g/mol	logS: 0.5258	SlogP: -2.6971	Reactive groups: 0

Topological Properties
Globularity: 0.0790316	Sterimol/B1: 2.84985	Sterimol/B2: 4.12686	Sterimol/B3: 4.21113
Sterimol/B4: 4.22472	Sterimol/L: 15.4521

Surface and Volume Properties
Accessible surface: 505.354	Positive charged surface: 379.437	Negative charged surface: 125.918	Volume: 252
Hydrophobic surface: 269.377	Hydrophilic surface: 235.977

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.