MMsINC Database Search


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MMsINC code: MMs00140482

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C19H19NO3/c1-12(2)13-7-9-15(10-8-13)20-18(21)17-11-14-5-3-4-6-16(14)19(22)23-17/h3-10,12,17H,11H2,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9006 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -5.45127	SlogP: 3.53017	Reactive groups: 0

Topological Properties
Globularity: 0.0269924	Sterimol/B1: 2.3871	Sterimol/B2: 3.83897	Sterimol/B3: 4.81674
Sterimol/B4: 5.07394	Sterimol/L: 18.6327

Surface and Volume Properties
Accessible surface: 569.723	Positive charged surface: 338.355	Negative charged surface: 231.368	Volume: 303.25
Hydrophobic surface: 433.559	Hydrophilic surface: 136.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.