MMsINC Database Search


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MMsINC code: MMs01466916

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C19H19NO3/c1-12-4-5-15(8-13(12)2)20-19(21)9-14-11-23-18-10-16(22-3)6-7-17(14)18/h4-8,10-11H,9H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2425 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -5.85989	SlogP: 4.23941	Reactive groups: 0

Topological Properties
Globularity: 0.0867875	Sterimol/B1: 2.51459	Sterimol/B2: 3.80347	Sterimol/B3: 5.33811
Sterimol/B4: 6.39203	Sterimol/L: 16.9237

Surface and Volume Properties
Accessible surface: 581.546	Positive charged surface: 369.214	Negative charged surface: 208.96	Volume: 307.375
Hydrophobic surface: 522.635	Hydrophilic surface: 58.911

Pharmacophoric Properties
Hydrogen bond donors: 1	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.