MMsINC Database Search


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MMsINC code: MMs01870461

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C)c1cc(NC(=O)c2c3c(ccc2)cccc3)cc(OC)c1

InChI:

InChI=1/C19H17NO3/c1-22-15-10-14(11-16(12-15)23-2)20-19(21)18-9-5-7-13-6-3-4-8-17(13)18/h3-12H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.887 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.33351	SlogP: 4.1093	Reactive groups: 0

Topological Properties
Globularity: 0.0178747	Sterimol/B1: 2.21343	Sterimol/B2: 3.43435	Sterimol/B3: 3.46332
Sterimol/B4: 6.78825	Sterimol/L: 16.4524

Surface and Volume Properties
Accessible surface: 557.314	Positive charged surface: 362.3	Negative charged surface: 183.636	Volume: 297.875
Hydrophobic surface: 508.861	Hydrophilic surface: 48.453

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.