MMsINC Database Search


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MMsINC code: MMs01239246

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1cc(ccc1)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C17H19NO3/c1-20-15-8-6-13(7-9-15)10-11-18-17(19)14-4-3-5-16(12-14)21-2/h3-9,12H,10-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9386 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.46114	SlogP: 2.67627	Reactive groups: 0

Topological Properties
Globularity: 0.0329068	Sterimol/B1: 2.53891	Sterimol/B2: 2.91216	Sterimol/B3: 4.45919
Sterimol/B4: 5.02921	Sterimol/L: 20.1438

Surface and Volume Properties
Accessible surface: 571.905	Positive charged surface: 392.569	Negative charged surface: 179.336	Volume: 290.75
Hydrophobic surface: 506.617	Hydrophilic surface: 65.288

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.