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MMsINC code: MMs00498304

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C19H21NO4/c1-2-24-16-10-8-15(9-11-16)17(13-19(22)23)20-18(21)12-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2559 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.61573	SlogP: 3.05547	Reactive groups: 0

Topological Properties
Globularity: 0.0641717	Sterimol/B1: 2.09464	Sterimol/B2: 3.40034	Sterimol/B3: 4.03966
Sterimol/B4: 8.4512	Sterimol/L: 18.8868

Surface and Volume Properties
Accessible surface: 614.655	Positive charged surface: 390.132	Negative charged surface: 224.522	Volume: 321.5
Hydrophobic surface: 470.142	Hydrophilic surface: 144.513

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

MMs00498305
CHEMBLOCK-ZINC00105918