MMsINC Database Search


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MMsINC code: MMs02470887

Type: Neutral
Formula: C₇H₁₃NO₅

SMILES:

OC1C(O)C(O)C2NC1(O)CC2O

InChI:

InChI=1/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2/t2-,3+,4-,5+,6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5893 kcal/mol

Physical Properties
Molecular Weight: 191.183 g/mol	logS: 1.09981	SlogP: -3.5059	Reactive groups: 0

Topological Properties
Globularity: 0.479706	Sterimol/B1: 2.66603	Sterimol/B2: 3.54648	Sterimol/B3: 4.4294
Sterimol/B4: 4.88817	Sterimol/L: 9.28931

Surface and Volume Properties
Accessible surface: 339.384	Positive charged surface: 249.984	Negative charged surface: 89.3999	Volume: 157.25
Hydrophobic surface: 109.598	Hydrophilic surface: 229.786

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 6

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.