MMsINC Database Search


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MMsINC code: MMs00062019

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1ccc(-n2c(C)c(C(=O)C)c(C(=O)C)c2C)cc1

InChI:

InChI=1/C17H19NO3/c1-10-16(12(3)19)17(13(4)20)11(2)18(10)14-6-8-15(21-5)9-7-14/h6-9H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.652 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -2.84767	SlogP: 3.50794	Reactive groups: 0

Topological Properties
Globularity: 0.102042	Sterimol/B1: 2.19841	Sterimol/B2: 3.30041	Sterimol/B3: 4.22182
Sterimol/B4: 7.17165	Sterimol/L: 15.2009

Surface and Volume Properties
Accessible surface: 534.292	Positive charged surface: 332.627	Negative charged surface: 201.665	Volume: 289.625
Hydrophobic surface: 455.935	Hydrophilic surface: 78.357

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.