MMsINC Database Search


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MMsINC code: MMs00696966

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(CCC)c1ccc(cc1)\C=C\C(=O)NC(C)(C)C

InChI:

InChI=1/C16H23NO2/c1-5-12-19-14-9-6-13(7-10-14)8-11-15(18)17-16(2,3)4/h6-11H,5,12H2,1-4H3,(H,17,18)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3284 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.59782	SlogP: 3.4033	Reactive groups: 0

Topological Properties
Globularity: 0.0241281	Sterimol/B1: 2.28719	Sterimol/B2: 3.62293	Sterimol/B3: 3.62549
Sterimol/B4: 6.60855	Sterimol/L: 18.4567

Surface and Volume Properties
Accessible surface: 562.09	Positive charged surface: 370.018	Negative charged surface: 192.072	Volume: 284.25
Hydrophobic surface: 448.42	Hydrophilic surface: 113.67

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.