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MMsINC code: MMs00559578

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(CC)c1ccc(cc1OC)C(NC(=O)c1ccc(OC)cc1)CC(O)=O

InChI:

InChI=1/C20H23NO6/c1-4-27-17-10-7-14(11-18(17)26-3)16(12-19(22)23)21-20(24)13-5-8-15(25-2)9-6-13/h5-11,16H,4,12H2,1-3H3,(H,21,24)(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4918 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -3.65502	SlogP: 3.1438	Reactive groups: 0

Topological Properties
Globularity: 0.0777911	Sterimol/B1: 2.45874	Sterimol/B2: 4.34311	Sterimol/B3: 4.47155
Sterimol/B4: 9.64536	Sterimol/L: 17.5734

Surface and Volume Properties
Accessible surface: 653.945	Positive charged surface: 459.348	Negative charged surface: 194.596	Volume: 353.125
Hydrophobic surface: 497.227	Hydrophilic surface: 156.718

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

MMs00559579
CHEMBLOCK-ZINC04581211