MMsINC Database Search


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MMsINC code: MMs00059716

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C17H19NO4/c1-4-22-13-10-8-12(9-11-13)18-17(19)16-14(20-2)6-5-7-15(16)21-3/h5-11H,4H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.895 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.83322	SlogP: 3.3548	Reactive groups: 0

Topological Properties
Globularity: 0.0448888	Sterimol/B1: 2.70166	Sterimol/B2: 4.18724	Sterimol/B3: 5.79791
Sterimol/B4: 5.94631	Sterimol/L: 17.125

Surface and Volume Properties
Accessible surface: 577.336	Positive charged surface: 415.975	Negative charged surface: 161.36	Volume: 293.375
Hydrophobic surface: 500.156	Hydrophilic surface: 77.18

Pharmacophoric Properties
Hydrogen bond donors: 1	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.