MMsINC Database Search


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MMsINC code: MMs03129708

Type: Neutral
Formula: C₉H₁₇NO₇

SMILES:

O1C(CO)C(O)C(O)C(NC(OCC)=O)C1O

InChI:

InChI=1/C9H17NO7/c1-2-16-9(15)10-5-7(13)6(12)4(3-11)17-8(5)14/h4-8,11-14H,2-3H2,1H3,(H,10,15)/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)=45.4408 kcal/mol

Physical Properties
Molecular Weight: 251.235 g/mol	logS: 0.47081	SlogP: -2.4676	Reactive groups: 0

Topological Properties
Globularity: 0.0691513	Sterimol/B1: 2.99207	Sterimol/B2: 3.80655	Sterimol/B3: 3.81334
Sterimol/B4: 4.22291	Sterimol/L: 15.2297

Surface and Volume Properties
Accessible surface: 460.899	Positive charged surface: 352.8	Negative charged surface: 108.099	Volume: 215.375
Hydrophobic surface: 210.326	Hydrophilic surface: 250.573

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.