MMsINC Database Search


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MMsINC code: MMs00858837

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C)c1ccccc1OC

InChI:

InChI=1/C19H19NO3/c1-14(21)16-13-20(17-8-4-3-7-15(16)17)11-12-23-19-10-6-5-9-18(19)22-2/h3-10,13H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1814 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.77616	SlogP: 4.1979	Reactive groups: 0

Topological Properties
Globularity: 0.108254	Sterimol/B1: 1.969	Sterimol/B2: 4.64088	Sterimol/B3: 4.85358
Sterimol/B4: 9.02418	Sterimol/L: 15.5168

Surface and Volume Properties
Accessible surface: 579.211	Positive charged surface: 364.096	Negative charged surface: 209.812	Volume: 306.875
Hydrophobic surface: 520.654	Hydrophilic surface: 58.557

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.