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MMsINC code: MMs00498383

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C(C)C)c1ccc(cc1)C(NC(=O)Cc1ccccc1)CC(O)=O

InChI:

InChI=1/C20H23NO4/c1-14(2)25-17-10-8-16(9-11-17)18(13-20(23)24)21-19(22)12-15-6-4-3-5-7-15/h3-11,14,18H,12-13H2,1-2H3,(H,21,22)(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4533 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.94294	SlogP: 3.44397	Reactive groups: 0

Topological Properties
Globularity: 0.0626988	Sterimol/B1: 2.30321	Sterimol/B2: 2.60119	Sterimol/B3: 5.09687
Sterimol/B4: 8.38503	Sterimol/L: 19.2235

Surface and Volume Properties
Accessible surface: 636.944	Positive charged surface: 402.932	Negative charged surface: 234.013	Volume: 339.375
Hydrophobic surface: 478.785	Hydrophilic surface: 158.159

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

MMs00498384
CHEMBLOCK-ZINC00106253