MMsINC Database Search


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MMsINC code: MMs02286701

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1C(=Nc2c(cccc2OC)C1=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H19NO3/c1-19(2,3)13-10-8-12(9-11-13)17-20-16-14(18(21)23-17)6-5-7-15(16)22-4/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.339 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -6.58512	SlogP: 4.2414	Reactive groups: 0

Topological Properties
Globularity: 0.0298173	Sterimol/B1: 2.28184	Sterimol/B2: 4.90009	Sterimol/B3: 5.47019
Sterimol/B4: 5.54252	Sterimol/L: 16.2691

Surface and Volume Properties
Accessible surface: 560.471	Positive charged surface: 358.664	Negative charged surface: 201.807	Volume: 303
Hydrophobic surface: 432.45	Hydrophilic surface: 128.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.