MMsINC Database Search


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MMsINC code: MMs00404342

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(CC)c1cc(ccc1OCC)C1C2=C(NC(=O)C1)CCCC2=O

InChI:

InChI=1/C19H23NO4/c1-3-23-16-9-8-12(10-17(16)24-4-2)13-11-18(22)20-14-6-5-7-15(21)19(13)14/h8-10,13H,3-7,11H2,1-2H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8419 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -3.27974	SlogP: 3.0946	Reactive groups: 1

Topological Properties
Globularity: 0.163121	Sterimol/B1: 2.56854	Sterimol/B2: 3.43079	Sterimol/B3: 5.86982
Sterimol/B4: 9.25298	Sterimol/L: 14.3153

Surface and Volume Properties
Accessible surface: 595.815	Positive charged surface: 419.734	Negative charged surface: 176.081	Volume: 319
Hydrophobic surface: 444.972	Hydrophilic surface: 150.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.