MMsINC Database Search


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MMsINC code: MMs03133650

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC(C#N)c1ccccc1

InChI:

InChI=1/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,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)=101.358 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -1.2405	SlogP: -0.836716	Reactive groups: 0

Topological Properties
Globularity: 0.0970498	Sterimol/B1: 3.40033	Sterimol/B2: 3.58523	Sterimol/B3: 4.52552
Sterimol/B4: 5.70498	Sterimol/L: 14.0863

Surface and Volume Properties
Accessible surface: 516.298	Positive charged surface: 336.58	Negative charged surface: 179.718	Volume: 264.5
Hydrophobic surface: 303.886	Hydrophilic surface: 212.412

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.