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MMsINC code: MMs00538461

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(CC(=O)NC(CC(O)=O)c1ccc(OC)cc1)c1ccccc1OC

InChI:

InChI=1/C19H21NO6/c1-24-14-9-7-13(8-10-14)15(11-19(22)23)20-18(21)12-26-17-6-4-3-5-16(17)25-2/h3-10,15H,11-12H2,1-2H3,(H,20,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5769 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.35425	SlogP: 2.5103	Reactive groups: 0

Topological Properties
Globularity: 0.046333	Sterimol/B1: 2.37258	Sterimol/B2: 3.38909	Sterimol/B3: 4.15812
Sterimol/B4: 8.61512	Sterimol/L: 18.2126

Surface and Volume Properties
Accessible surface: 639.779	Positive charged surface: 436.788	Negative charged surface: 202.991	Volume: 334.375
Hydrophobic surface: 493.833	Hydrophilic surface: 145.946

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00538462
CHEMBLOCK-ZINC03623315