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MMsINC code: MMs01975141

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O(CC(=O)Nc1ccccc1C(=O)[O-])c1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C19H21NO4/c1-12(2)15-9-8-14(10-13(15)3)24-11-18(21)20-17-7-5-4-6-16(17)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)=59.5328 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -5.63982	SlogP: 2.49942	Reactive groups: 0

Topological Properties
Globularity: 0.0211909	Sterimol/B1: 2.46758	Sterimol/B2: 3.64448	Sterimol/B3: 3.65383
Sterimol/B4: 7.72607	Sterimol/L: 18.5762

Surface and Volume Properties
Accessible surface: 600.468	Positive charged surface: 343.29	Negative charged surface: 257.177	Volume: 322.25
Hydrophobic surface: 440.719	Hydrophilic surface: 159.749

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:

MMs01975140
IFLAB-ZINC00142344