MMsINC Database Search


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MMsINC code: MMs01600015

Type: Neutral
Formula: C₁₉H₁₈N₂O₆

SMILES:

o1cccc1\C=C(\C#N)/C(OC(C(=O)c1[nH]c(C)c(C(OC)=O)c1C)C)=O

InChI:

InChI=1/C19H18N2O6/c1-10-15(19(24)25-4)11(2)21-16(10)17(22)12(3)27-18(23)13(9-20)8-14-6-5-7-26-14/h5-8,12,21H,1-4H3/b13-8+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1737 kcal/mol

Physical Properties
Molecular Weight: 370.361 g/mol	logS: -4.28915	SlogP: 2.73272	Reactive groups: 0

Topological Properties
Globularity: 0.0322211	Sterimol/B1: 2.06357	Sterimol/B2: 3.54443	Sterimol/B3: 4.35553
Sterimol/B4: 7.20552	Sterimol/L: 21.046

Surface and Volume Properties
Accessible surface: 662.356	Positive charged surface: 374.783	Negative charged surface: 287.573	Volume: 343.875
Hydrophobic surface: 468.257	Hydrophilic surface: 194.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.