MMsINC Database Search


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MMsINC code: MMs00099920

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H17NO3/c1-22-15-10-14(11-16(12-15)23-2)19(21)20-18-9-5-7-13-6-3-4-8-17(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)=104.971 kcal/mol

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

Topological Properties
Globularity: 0.0216046	Sterimol/B1: 2.18578	Sterimol/B2: 3.39722	Sterimol/B3: 3.52484
Sterimol/B4: 6.72429	Sterimol/L: 16.4133

Surface and Volume Properties
Accessible surface: 556.97	Positive charged surface: 353.367	Negative charged surface: 192.698	Volume: 297.125
Hydrophobic surface: 504.471	Hydrophilic surface: 52.499

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.