MMsINC Database Search


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MMsINC code: MMs00619987

Type: Neutral
Formula: C₁₆H₂₅NO₃

SMILES:

O(CC(=O)NC(C(C)C)C(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H25NO3/c1-11(2)16(12(3)4)17-15(18)10-20-14-8-6-13(19-5)7-9-14/h6-9,11-12,16H,10H2,1-5H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9075 kcal/mol

Physical Properties
Molecular Weight: 279.38 g/mol	logS: -3.11971	SlogP: 2.8708	Reactive groups: 0

Topological Properties
Globularity: 0.0695479	Sterimol/B1: 2.34062	Sterimol/B2: 3.75598	Sterimol/B3: 3.9316
Sterimol/B4: 7.1724	Sterimol/L: 17.4796

Surface and Volume Properties
Accessible surface: 557.909	Positive charged surface: 387.931	Negative charged surface: 169.978	Volume: 294.125
Hydrophobic surface: 441.074	Hydrophilic surface: 116.835

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.