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MMsINC code: MMs00498391

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC)c1ccc(cc1)C(NC(=O)c1cc(ccc1)C)CC(O)=O

InChI:

InChI=1/C19H21NO4/c1-3-24-16-9-7-14(8-10-16)17(12-18(21)22)20-19(23)15-6-4-5-13(2)11-15/h4-11,17H,3,12H2,1-2H3,(H,20,23)(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8033 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.02818	SlogP: 3.43502	Reactive groups: 0

Topological Properties
Globularity: 0.0506626	Sterimol/B1: 2.41506	Sterimol/B2: 3.45025	Sterimol/B3: 3.64034
Sterimol/B4: 8.98861	Sterimol/L: 18.1877

Surface and Volume Properties
Accessible surface: 610.268	Positive charged surface: 371.03	Negative charged surface: 239.238	Volume: 320.375
Hydrophobic surface: 462.941	Hydrophilic surface: 147.327

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

MMs00498392
CHEMBLOCK-ZINC00106272