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MMsINC code: MMs01196744

Type: Ionized
Formula: C₁₉H₁₈NO₄-

SMILES:

O(C)c1cc(ccc1OC)C(CC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19NO4/c1-23-17-8-7-12(9-18(17)24-2)14(10-19(21)22)15-11-20-16-6-4-3-5-13(15)16/h3-9,11,14,20H,10H2,1-2H3,(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6204 kcal/mol

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

Topological Properties
Globularity: 0.189408	Sterimol/B1: 3.77342	Sterimol/B2: 5.38189	Sterimol/B3: 5.75743
Sterimol/B4: 6.0289	Sterimol/L: 15.2156

Surface and Volume Properties
Accessible surface: 575.653	Positive charged surface: 373.504	Negative charged surface: 201.013	Volume: 313.875
Hydrophobic surface: 437.656	Hydrophilic surface: 137.997

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:

MMs01196743
COMGENEX-ZINC06733950