MMsINC Database Search


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MMsINC code: MMs03482239

Type: Neutral
Formula: C₁₄H₂₅NO₉

SMILES:

O1C(CO)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C(O)C1OC

InChI:

InChI=1/C14H25NO9/c1-23-14-13(22)11(20)8(7(4-17)24-14)15-6-2-5(3-16)9(18)12(21)10(6)19/h2,6-22H,3-4H2,1H3/t6-,7-,8-,9-,10+,11+,12+,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.158 kcal/mol

Physical Properties
Molecular Weight: 351.352 g/mol	logS: 1.0812	SlogP: -4.5864	Reactive groups: 0

Topological Properties
Globularity: 0.0762432	Sterimol/B1: 2.7522	Sterimol/B2: 4.13935	Sterimol/B3: 4.30344
Sterimol/B4: 6.2747	Sterimol/L: 14.9059

Surface and Volume Properties
Accessible surface: 556.103	Positive charged surface: 449.263	Negative charged surface: 106.84	Volume: 306
Hydrophobic surface: 235.742	Hydrophilic surface: 320.361

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 9

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.