MMsINC Database Search


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MMsINC code: MMs02443114

Type: Neutral
Formula: C₉H₁₈N₂O₆

SMILES:

O1C(CO)C(O)C(NC(=O)NC)C(O)C1OC

InChI:

InChI=1/C9H18N2O6/c1-10-9(15)11-5-6(13)4(3-12)17-8(16-2)7(5)14/h4-8,12-14H,3H2,1-2H3,(H2,10,11,15)/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)=36.6029 kcal/mol

Physical Properties
Molecular Weight: 250.251 g/mol	logS: 0.68844	SlogP: -2.6306	Reactive groups: 1

Topological Properties
Globularity: 0.0808784	Sterimol/B1: 2.60907	Sterimol/B2: 3.9157	Sterimol/B3: 4.98817
Sterimol/B4: 5.04245	Sterimol/L: 13.8153

Surface and Volume Properties
Accessible surface: 467.399	Positive charged surface: 390.977	Negative charged surface: 76.4216	Volume: 222.875
Hydrophobic surface: 267.295	Hydrophilic surface: 200.104

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.