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MMsINC code: MMs00483997

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C19H21NO4/c1-13(17(21)22)20-18(23)24-19(2,3)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,20,23)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3771 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -5.01168	SlogP: 4.0995	Reactive groups: 0

Topological Properties
Globularity: 0.0399535	Sterimol/B1: 2.31791	Sterimol/B2: 4.59467	Sterimol/B3: 4.71304
Sterimol/B4: 5.40861	Sterimol/L: 18.9814

Surface and Volume Properties
Accessible surface: 591.763	Positive charged surface: 332.357	Negative charged surface: 249.166	Volume: 319.5
Hydrophobic surface: 414.786	Hydrophilic surface: 176.977

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

MMs00483998
BACHEM-ZINC02560873