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MMsINC code: MMs00793738

Type: Ionized
Formula: C₁₉H₂₀NO₆-

SMILES:

O(C)c1cc(C(=O)[O-])c(NC(=O)COc2cc(ccc2)CC)cc1OC

InChI:

InChI=1/C19H21NO6/c1-4-12-6-5-7-13(8-12)26-11-18(21)20-15-10-17(25-3)16(24-2)9-14(15)19(22)23/h5-10H,4,11H2,1-3H3,(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)=73.2932 kcal/mol

Physical Properties
Molecular Weight: 358.37 g/mol	logS: -4.75144	SlogP: 1.64717	Reactive groups: 0

Topological Properties
Globularity: 0.0123465	Sterimol/B1: 2.0801	Sterimol/B2: 3.56978	Sterimol/B3: 4.55196
Sterimol/B4: 7.00591	Sterimol/L: 20.0398

Surface and Volume Properties
Accessible surface: 647.748	Positive charged surface: 432.67	Negative charged surface: 215.078	Volume: 336.875
Hydrophobic surface: 489.972	Hydrophilic surface: 157.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00793737
CHEMBRIDGE-ZINC04823770