MMsINC Database Search


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MMsINC code: MMs00068423

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C18H19NO3/c1-21-16-10-9-14(12-17(16)22-2)18(20)19-11-5-7-13-6-3-4-8-15(13)19/h3-4,6,8-10,12H,5,7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.319 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.73528	SlogP: 3.29677	Reactive groups: 0

Topological Properties
Globularity: 0.0805823	Sterimol/B1: 2.31452	Sterimol/B2: 2.6272	Sterimol/B3: 4.26076
Sterimol/B4: 7.1056	Sterimol/L: 15.8329

Surface and Volume Properties
Accessible surface: 537.304	Positive charged surface: 389.752	Negative charged surface: 147.553	Volume: 290.375
Hydrophobic surface: 494.48	Hydrophilic surface: 42.824

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.