MMsINC Database Search


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MMsINC code: MMs01640654

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

o1cc(c2c1cc(O)cc2)CC(OCC(=O)N1CC(CC(C1)C)C)=O

InChI:

InChI=1/C19H23NO5/c1-12-5-13(2)9-20(8-12)18(22)11-25-19(23)6-14-10-24-17-7-15(21)3-4-16(14)17/h3-4,7,10,12-13,21H,5-6,8-9,11H2,1-2H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.568 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -4.13573	SlogP: 2.72857	Reactive groups: 1

Topological Properties
Globularity: 0.0615914	Sterimol/B1: 1.969	Sterimol/B2: 3.93385	Sterimol/B3: 5.05162
Sterimol/B4: 6.98227	Sterimol/L: 19.1233

Surface and Volume Properties
Accessible surface: 624.743	Positive charged surface: 415.817	Negative charged surface: 205.715	Volume: 330.5
Hydrophobic surface: 449.069	Hydrophilic surface: 175.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.