MMsINC Database Search


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MMsINC code: MMs01606523

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1COC(=O)c1[nH]nc2c1cccc2)C

InChI:

InChI=1/C17H16N2O3/c1-11-7-8-15(21-2)12(9-11)10-22-17(20)16-13-5-3-4-6-14(13)18-19-16/h3-9H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4502 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.49445	SlogP: 3.50332	Reactive groups: 0

Topological Properties
Globularity: 0.00703098	Sterimol/B1: 1.969	Sterimol/B2: 2.37811	Sterimol/B3: 2.51233
Sterimol/B4: 8.82692	Sterimol/L: 16.3262

Surface and Volume Properties
Accessible surface: 549.177	Positive charged surface: 335.283	Negative charged surface: 207.51	Volume: 284.375
Hydrophobic surface: 441.789	Hydrophilic surface: 107.388

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.