MMsINC Database Search


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MMsINC code: MMs00487898

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(c1ccc(-n2c(C)c(cc2C)C=O)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C20H19NO3/c1-14-12-16(13-22)15(2)21(14)17-4-6-19(7-5-17)24-20-10-8-18(23-3)9-11-20/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.423 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.01195	SlogP: 4.70754	Reactive groups: 1

Topological Properties
Globularity: 0.0564932	Sterimol/B1: 2.38045	Sterimol/B2: 3.67082	Sterimol/B3: 3.87343
Sterimol/B4: 6.73702	Sterimol/L: 18.958

Surface and Volume Properties
Accessible surface: 583.029	Positive charged surface: 365.63	Negative charged surface: 217.399	Volume: 318.125
Hydrophobic surface: 502.764	Hydrophilic surface: 80.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.