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MMsINC code: MMs03497946

Type: Neutral
Formula: C₁₉H₂₅NO₄

SMILES:

OC1(CC(=O)C(C(=O)C)C(C1C(=O)C)c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C19H25NO4/c1-11(21)16-15(23)10-19(3,24)18(12(2)22)17(16)13-6-8-14(9-7-13)20(4)5/h6-9,16-18,24H,10H2,1-5H3/t16-,17+,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6036 kcal/mol

Physical Properties
Molecular Weight: 331.412 g/mol	logS: -1.89904	SlogP: 1.9704	Reactive groups: 0

Topological Properties
Globularity: 0.149612	Sterimol/B1: 2.10318	Sterimol/B2: 3.02683	Sterimol/B3: 4.38086
Sterimol/B4: 9.74491	Sterimol/L: 14.1867

Surface and Volume Properties
Accessible surface: 558.61	Positive charged surface: 393.777	Negative charged surface: 164.833	Volume: 329.125
Hydrophobic surface: 444.747	Hydrophilic surface: 113.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03497947
PUBCHEM-ZINC06022651