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MMsINC code: MMs00677176

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(=O)Nc1cccc(C(O)=O)c1C)c1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.848 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -5.06592	SlogP: 3.83412	Reactive groups: 0

Topological Properties
Globularity: 0.0229322	Sterimol/B1: 2.00423	Sterimol/B2: 3.35153	Sterimol/B3: 3.56995
Sterimol/B4: 6.70638	Sterimol/L: 19.7645

Surface and Volume Properties
Accessible surface: 603.234	Positive charged surface: 378.674	Negative charged surface: 224.56	Volume: 317.875
Hydrophobic surface: 429.632	Hydrophilic surface: 173.602

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00677177
CHEMBRIDGE-ZINC01164459