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MMsINC code: MMs03578294

Type: Ionized
Formula: C₁₉H₁₈NO₄-

SMILES:

O(C)c1cc(cc(OC)c1)C(CC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19NO4/c1-23-13-7-12(8-14(9-13)24-2)16(10-19(21)22)17-11-20-18-6-4-3-5-15(17)18/h3-9,11,16,20H,10H2,1-2H3,(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8973 kcal/mol

Physical Properties
Molecular Weight: 324.356 g/mol	logS: -3.59124	SlogP: 2.457	Reactive groups: 0

Topological Properties
Globularity: 0.172891	Sterimol/B1: 2.51559	Sterimol/B2: 3.69686	Sterimol/B3: 5.37088
Sterimol/B4: 9.21908	Sterimol/L: 14.4791

Surface and Volume Properties
Accessible surface: 572.165	Positive charged surface: 373.293	Negative charged surface: 196.945	Volume: 313
Hydrophobic surface: 430.633	Hydrophilic surface: 141.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03578293
PUBCHEM-ZINC06169975