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MMsINC code: MMs01951384

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

OC(=O)Cc1cc2c3cc(ccc3n(c2cc1)CCC)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9915 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.00619	SlogP: 3.72504	Reactive groups: 0

Topological Properties
Globularity: 0.0782508	Sterimol/B1: 1.97617	Sterimol/B2: 3.00276	Sterimol/B3: 3.72849
Sterimol/B4: 10.9334	Sterimol/L: 14.6091

Surface and Volume Properties
Accessible surface: 582.858	Positive charged surface: 364.417	Negative charged surface: 208.849	Volume: 312
Hydrophobic surface: 371.554	Hydrophilic surface: 211.304

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01951385
IBS-ZINC05477967