MMsINC Database Search


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MMsINC code: MMs00356113

Type: Neutral
Formula: C₇H₁₄N₂O₅

SMILES:

O1CC(O)C(O)C(O)C1NC(=O)NC

InChI:

InChI=1/C7H14N2O5/c1-8-7(13)9-6-5(12)4(11)3(10)2-14-6/h3-6,10-12H,2H2,1H3,(H2,8,9,13)/t3-,4-,5+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3881 kcal/mol

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

Topological Properties
Globularity: 0.0897954	Sterimol/B1: 2.89027	Sterimol/B2: 3.38455	Sterimol/B3: 3.86939
Sterimol/B4: 4.28549	Sterimol/L: 12.6232

Surface and Volume Properties
Accessible surface: 396.59	Positive charged surface: 312.41	Negative charged surface: 84.1802	Volume: 178.375
Hydrophobic surface: 188.492	Hydrophilic surface: 208.098

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.