MMsINC Database Search


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MMsINC code: MMs00697988

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NC(CCCC(C)C)C

InChI:

InChI=1/C16H25NO2/c1-12(2)7-5-8-13(3)17-16(18)14-9-6-10-15(11-14)19-4/h6,9-13H,5,7-8H2,1-4H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8949 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -4.49846	SlogP: 3.6398	Reactive groups: 0

Topological Properties
Globularity: 0.0596798	Sterimol/B1: 2.43874	Sterimol/B2: 3.06076	Sterimol/B3: 3.95434
Sterimol/B4: 8.35496	Sterimol/L: 16.9508

Surface and Volume Properties
Accessible surface: 557.805	Positive charged surface: 399.895	Negative charged surface: 157.911	Volume: 288.125
Hydrophobic surface: 456.154	Hydrophilic surface: 101.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.