MMsINC Database Search


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MMsINC code: MMs00483998

Type: Ionized
Formula: C₁₉H₂₀NO₄-

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)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.125 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -5.27213	SlogP: 2.7648	Reactive groups: 0

Topological Properties
Globularity: 0.0516614	Sterimol/B1: 2.32921	Sterimol/B2: 4.39457	Sterimol/B3: 5.08235
Sterimol/B4: 5.57598	Sterimol/L: 18.1105

Surface and Volume Properties
Accessible surface: 601.633	Positive charged surface: 334.261	Negative charged surface: 262.407	Volume: 321.875
Hydrophobic surface: 439.37	Hydrophilic surface: 162.263

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

MMs00483997
BACHEM-ZINC02560873