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MMsINC code: MMs03157673

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CCc1ccccc1)c1ccc(NC(=O)CC(CC(O)=O)C)cc1

InChI:

InChI=1/C20H23NO4/c1-15(14-20(23)24)13-19(22)21-17-7-9-18(10-8-17)25-12-11-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,21,22)(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3743 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.94339	SlogP: 3.74747	Reactive groups: 0

Topological Properties
Globularity: 0.0365662	Sterimol/B1: 2.80694	Sterimol/B2: 3.68188	Sterimol/B3: 4.0971
Sterimol/B4: 4.88854	Sterimol/L: 22.1942

Surface and Volume Properties
Accessible surface: 652.008	Positive charged surface: 404.619	Negative charged surface: 247.388	Volume: 336.75
Hydrophobic surface: 501.843	Hydrophilic surface: 150.165

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03157674
PUBCHEM-ZINC04690996