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MMsINC code: MMs03254396

Type: Tautomer
Formula: C₁₈H₂₁NO₃

SMILES:

O=C1CC(CC(=O)C1=C(O)C\C=N/Cc1ccccc1)(C)C

InChI:

InChI=1/C18H21NO3/c1-18(2)10-15(21)17(16(22)11-18)14(20)8-9-19-12-13-6-4-3-5-7-13/h3-7,9,20H,8,10-12H2,1-2H3/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.1048e+08 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.36476	SlogP: 3.6842	Reactive groups: 1

Topological Properties
Globularity: 0.092144	Sterimol/B1: 3.80688	Sterimol/B2: 3.9506	Sterimol/B3: 4.12441
Sterimol/B4: 5.02715	Sterimol/L: 16.1009

Surface and Volume Properties
Accessible surface: 555.631	Positive charged surface: 348.406	Negative charged surface: 207.225	Volume: 299.875
Hydrophobic surface: 403.381	Hydrophilic surface: 152.25

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs03254393
PUBCHEM-ZINC05385178