MMsINC Database Search


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MMsINC code: MMs02170741

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1cc(C(O)=O)c(Nc2ccccc2C(C)C)cc1

InChI:

InChI=1/C17H19NO3/c1-11(2)13-6-4-5-7-15(13)18-16-9-8-12(21-3)10-14(16)17(19)20/h4-11,18H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.893 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -4.21589	SlogP: 4.2604	Reactive groups: 0

Topological Properties
Globularity: 0.0766416	Sterimol/B1: 2.20775	Sterimol/B2: 4.93539	Sterimol/B3: 5.56124
Sterimol/B4: 5.65342	Sterimol/L: 14.7385

Surface and Volume Properties
Accessible surface: 526.264	Positive charged surface: 350.98	Negative charged surface: 175.284	Volume: 281.875
Hydrophobic surface: 393.416	Hydrophilic surface: 132.848

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02170742
MAYBRIDGE-ZINC04361928