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MMsINC code: MMs00677177

Type: Ionized
Formula: C₁₉H₂₀NO₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7438 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -5.32637	SlogP: 2.49942	Reactive groups: 0

Topological Properties
Globularity: 0.0208813	Sterimol/B1: 2.29036	Sterimol/B2: 3.40375	Sterimol/B3: 3.87536
Sterimol/B4: 6.57377	Sterimol/L: 19.4787

Surface and Volume Properties
Accessible surface: 607.904	Positive charged surface: 351.259	Negative charged surface: 256.645	Volume: 320.875
Hydrophobic surface: 446.257	Hydrophilic surface: 161.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00677176
CHEMBRIDGE-ZINC01164459