MMsINC Database Search


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MMsINC code: MMs03222479

Type: Neutral
Formula: C₆H₁₃NO₅

SMILES:

O1CC(O)C(O)C(O)C1(O)CN

InChI:

InChI=1/C6H13NO5/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,8-11H,1-2,7H2/t3-,4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4672 kcal/mol

Physical Properties
Molecular Weight: 179.172 g/mol	logS: 1.18082	SlogP: -3.2534	Reactive groups: 0

Topological Properties
Globularity: 0.211782	Sterimol/B1: 2.47477	Sterimol/B2: 3.0354	Sterimol/B3: 3.53091
Sterimol/B4: 6.07361	Sterimol/L: 10.1017

Surface and Volume Properties
Accessible surface: 345.73	Positive charged surface: 273.087	Negative charged surface: 72.643	Volume: 152.875
Hydrophobic surface: 125.214	Hydrophilic surface: 220.516

Pharmacophoric Properties
Hydrogen bond donors: 5	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.