MMsINC Database Search


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MMsINC code: MMs00060129

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1c2cc(ccc2OC1)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C17H15NO3/c19-17(13-5-6-15-16(9-13)21-11-20-15)18-8-7-12-3-1-2-4-14(12)10-18/h1-6,9H,7-8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4231 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.33189	SlogP: 2.88017	Reactive groups: 0

Topological Properties
Globularity: 0.086116	Sterimol/B1: 3.01499	Sterimol/B2: 3.35808	Sterimol/B3: 4.29375
Sterimol/B4: 6.75158	Sterimol/L: 13.9942

Surface and Volume Properties
Accessible surface: 500.558	Positive charged surface: 312.863	Negative charged surface: 187.695	Volume: 262.5
Hydrophobic surface: 410.85	Hydrophilic surface: 89.708

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.