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MMsINC code: MMs00704095

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(C(=O)C)c1cc(C(O)=O)c(NC(=O)COc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C20H21NO6/c1-12(2)14-4-6-15(7-5-14)26-11-19(23)21-18-9-8-16(27-13(3)22)10-17(18)20(24)25/h4-10,12H,11H2,1-3H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.725 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -5.25897	SlogP: 3.451	Reactive groups: 0

Topological Properties
Globularity: 0.0257132	Sterimol/B1: 2.45829	Sterimol/B2: 4.61942	Sterimol/B3: 5.01877
Sterimol/B4: 5.12062	Sterimol/L: 21.2404

Surface and Volume Properties
Accessible surface: 664.09	Positive charged surface: 408.903	Negative charged surface: 255.187	Volume: 348.25
Hydrophobic surface: 449.338	Hydrophilic surface: 214.752

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00704096
CHEMBRIDGE-ZINC02196478