MMsINC Database Search


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MMsINC code: MMs02460332

Type: Neutral
Formula: C₇H₁₄N₂O₅

SMILES:

O1C(CO)C(O)C(O)C1NC(=O)NC

InChI:

InChI=1/C7H14N2O5/c1-8-7(13)9-6-5(12)4(11)3(2-10)14-6/h3-6,10-12H,2H2,1H3,(H2,8,9,13)/t3-,4+,5+,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7038 kcal/mol

Physical Properties
Molecular Weight: 206.198 g/mol	logS: 0.83108	SlogP: -2.6456	Reactive groups: 1

Topological Properties
Globularity: 0.0863265	Sterimol/B1: 2.8633	Sterimol/B2: 3.11675	Sterimol/B3: 3.76198
Sterimol/B4: 4.64675	Sterimol/L: 12.7505

Surface and Volume Properties
Accessible surface: 404.061	Positive charged surface: 326.468	Negative charged surface: 77.5932	Volume: 177.5
Hydrophobic surface: 198.055	Hydrophilic surface: 206.006

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.