MMsINC Database Search


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MMsINC code: MMs01985598

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

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

InChI:

InChI=1/C16H25NO2/c1-4-13(3)17-16(18)7-6-12-19-15-10-8-14(5-2)9-11-15/h8-11,13H,4-7,12H2,1-3H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4668 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -3.53685	SlogP: 3.32267	Reactive groups: 0

Topological Properties
Globularity: 0.0357113	Sterimol/B1: 2.52242	Sterimol/B2: 3.77076	Sterimol/B3: 3.87292
Sterimol/B4: 4.58211	Sterimol/L: 19.2276

Surface and Volume Properties
Accessible surface: 580.926	Positive charged surface: 409.038	Negative charged surface: 171.888	Volume: 289.625
Hydrophobic surface: 473.031	Hydrophilic surface: 107.895

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.