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MMsINC code: MMs00074747

Type: Neutral
Formula: C₁₇H₁₉NO₆

SMILES:

o1cccc1C(=O)NC(CC(O)=O)c1cc(OC)c(OCC)cc1

InChI:

InChI=1/C17H19NO6/c1-3-23-13-7-6-11(9-15(13)22-2)12(10-16(19)20)18-17(21)14-5-4-8-24-14/h4-9,12H,3,10H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5243 kcal/mol

Physical Properties
Molecular Weight: 333.34 g/mol	logS: -3.35621	SlogP: 2.7282	Reactive groups: 0

Topological Properties
Globularity: 0.111776	Sterimol/B1: 2.67668	Sterimol/B2: 4.35996	Sterimol/B3: 4.41966
Sterimol/B4: 8.38389	Sterimol/L: 16.6866

Surface and Volume Properties
Accessible surface: 597.826	Positive charged surface: 388.285	Negative charged surface: 209.541	Volume: 307.875
Hydrophobic surface: 437.619	Hydrophilic surface: 160.207

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

MMs00074748
ASINEX-ZINC00099999