MMsINC Database Search


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MMsINC code: MMs00485524

Type: Neutral
Formula: C₁₉H₁₅NO₃

SMILES:

O1CCOc2c1cc(NC(=O)c1cc3c(cc1)cccc3)cc2

InChI:

InChI=1/C19H15NO3/c21-19(15-6-5-13-3-1-2-4-14(13)11-15)20-16-7-8-17-18(12-16)23-10-9-22-17/h1-8,11-12H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.289 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -5.48235	SlogP: 3.8633	Reactive groups: 0

Topological Properties
Globularity: 0.0140979	Sterimol/B1: 2.8022	Sterimol/B2: 2.93498	Sterimol/B3: 3.85822
Sterimol/B4: 4.7978	Sterimol/L: 18.3515

Surface and Volume Properties
Accessible surface: 543.321	Positive charged surface: 325.852	Negative charged surface: 206.654	Volume: 287.875
Hydrophobic surface: 485.778	Hydrophilic surface: 57.543

Pharmacophoric Properties
Hydrogen bond donors: 1	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.