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MMsINC code: MMs00538463

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5295 kcal/mol

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

Topological Properties
Globularity: 0.0446653	Sterimol/B1: 2.34358	Sterimol/B2: 3.57547	Sterimol/B3: 3.8503
Sterimol/B4: 8.83407	Sterimol/L: 18.0583

Surface and Volume Properties
Accessible surface: 643.399	Positive charged surface: 438.722	Negative charged surface: 204.678	Volume: 336.125
Hydrophobic surface: 496.497	Hydrophilic surface: 146.902

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

MMs00538464
CHEMBLOCK-ZINC03623317