MMsINC Database Search


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MMsINC code: MMs00630710

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1cc(NC(=O)c2ccc(cc2C)C)ccc1OC

InChI:

InChI=1/C17H19NO3/c1-11-5-7-14(12(2)9-11)17(19)18-13-6-8-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.785 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -4.40347	SlogP: 3.57294	Reactive groups: 0

Topological Properties
Globularity: 0.0301587	Sterimol/B1: 2.62357	Sterimol/B2: 3.27	Sterimol/B3: 4.68
Sterimol/B4: 5.33264	Sterimol/L: 16.9842

Surface and Volume Properties
Accessible surface: 548.919	Positive charged surface: 388.355	Negative charged surface: 160.564	Volume: 285.5
Hydrophobic surface: 505.941	Hydrophilic surface: 42.978

Pharmacophoric Properties
Hydrogen bond donors: 1	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.