MMsINC Database Search


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MMsINC code: MMs03089364

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0412 kcal/mol

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

Topological Properties
Globularity: 0.0715265	Sterimol/B1: 3.1507	Sterimol/B2: 3.6472	Sterimol/B3: 4.62812
Sterimol/B4: 5.71306	Sterimol/L: 14.7893

Surface and Volume Properties
Accessible surface: 523.685	Positive charged surface: 333.512	Negative charged surface: 190.173	Volume: 265.75
Hydrophobic surface: 297.947	Hydrophilic surface: 225.738

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.