MMsINC Database Search


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MMsINC code: MMs01445439

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)c1cc(ccc1)C)CC(=O)NCc1ccccc1

InChI:

InChI=1/C17H17NO3/c1-13-6-5-9-15(10-13)17(20)21-12-16(19)18-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0059 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.181	SlogP: 2.73462	Reactive groups: 0

Topological Properties
Globularity: 0.0287299	Sterimol/B1: 2.41861	Sterimol/B2: 3.61659	Sterimol/B3: 3.61976
Sterimol/B4: 5.63923	Sterimol/L: 19.3464

Surface and Volume Properties
Accessible surface: 566.622	Positive charged surface: 337.117	Negative charged surface: 229.505	Volume: 283.875
Hydrophobic surface: 471.83	Hydrophilic surface: 94.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.