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MMsINC code: MMs02417874

Type: Neutral
Formula: C₁₄H₁₅NO₇

SMILES:

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

InChI:

InChI=1/C14H15NO7/c15-6-8(7-4-2-1-3-5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-5,8-12,14,16-18H,(H,19,20)/t8-,9-,10+,11-,12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.686 kcal/mol

Physical Properties
Molecular Weight: 309.274 g/mol	logS: -1.43888	SlogP: -0.744416	Reactive groups: 0

Topological Properties
Globularity: 0.23477	Sterimol/B1: 2.94964	Sterimol/B2: 5.22409	Sterimol/B3: 5.43275
Sterimol/B4: 5.6696	Sterimol/L: 12.2716

Surface and Volume Properties
Accessible surface: 512.655	Positive charged surface: 294.749	Negative charged surface: 217.906	Volume: 264.875
Hydrophobic surface: 233.616	Hydrophilic surface: 279.039

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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

MMs02417875
NCID-ZINC04946199