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MMsINC code: MMs01241519

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

O1C(Nc2cc(ccc2)\C=C\C(O)=O)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C19H17NO6/c1-24-14-8-7-13-16(17(14)25-2)19(23)26-18(13)20-12-5-3-4-11(10-12)6-9-15(21)22/h3-10,18,20H,1-2H3,(H,21,22)/b9-6+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1663 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -3.93652	SlogP: 3.1782	Reactive groups: 0

Topological Properties
Globularity: 0.0667446	Sterimol/B1: 2.47058	Sterimol/B2: 3.42641	Sterimol/B3: 5.53589
Sterimol/B4: 6.16487	Sterimol/L: 18.7685

Surface and Volume Properties
Accessible surface: 611.686	Positive charged surface: 387.548	Negative charged surface: 224.138	Volume: 319.625
Hydrophobic surface: 420.551	Hydrophilic surface: 191.135

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01241520
ENAMINE-ZINC01469165