MMsINC Database Search


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MMsINC code: MMs00104894

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H17NO3/c1-11-5-4-6-12(9-11)16(18)17-14-10-13(19-2)7-8-15(14)20-3/h4-10H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6347 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.92955	SlogP: 3.26452	Reactive groups: 0

Topological Properties
Globularity: 0.0240935	Sterimol/B1: 2.36168	Sterimol/B2: 3.37461	Sterimol/B3: 3.79524
Sterimol/B4: 7.58457	Sterimol/L: 15.1355

Surface and Volume Properties
Accessible surface: 522.69	Positive charged surface: 362.451	Negative charged surface: 160.239	Volume: 268.875
Hydrophobic surface: 471.929	Hydrophilic surface: 50.761

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.