MMsINC Database Search


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MMsINC code: MMs00105042

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1cc(OC)ccc1)cccc2

InChI:

InChI=1/C19H17NO3/c1-22-16-9-5-8-15(12-16)20-19(21)17-10-13-6-3-4-7-14(13)11-18(17)23-2/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)=108.343 kcal/mol

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

Topological Properties
Globularity: 0.022406	Sterimol/B1: 1.99979	Sterimol/B2: 3.77582	Sterimol/B3: 4.95627
Sterimol/B4: 5.78456	Sterimol/L: 17.0811

Surface and Volume Properties
Accessible surface: 564.981	Positive charged surface: 373.63	Negative charged surface: 179.918	Volume: 299.125
Hydrophobic surface: 518.878	Hydrophilic surface: 46.103

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.