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MMsINC code: MMs00502411

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)NC(CC(O)=O)c1ccccc1

InChI:

InChI=1/C20H23NO4/c1-14(2)13-25-17-10-8-16(9-11-17)20(24)21-18(12-19(22)23)15-6-4-3-5-7-15/h3-11,14,18H,12-13H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7096 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.9578	SlogP: 3.7627	Reactive groups: 0

Topological Properties
Globularity: 0.084742	Sterimol/B1: 2.2754	Sterimol/B2: 5.09484	Sterimol/B3: 6.23783
Sterimol/B4: 6.71383	Sterimol/L: 17.6412

Surface and Volume Properties
Accessible surface: 636.261	Positive charged surface: 389.602	Negative charged surface: 246.659	Volume: 340.375
Hydrophobic surface: 476.673	Hydrophilic surface: 159.588

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

MMs00502412
CHEMBLOCK-ZINC00206844