MMsINC Database Search


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MMsINC code: MMs03413049

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C)c1ccc(cc1)\C=C/C(=O)NCCCCCC

InChI:

InChI=1/C16H23NO2/c1-3-4-5-6-13-17-16(18)12-9-14-7-10-15(19-2)11-8-14/h7-12H,3-6,13H2,1-2H3,(H,17,18)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3647 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -4.16185	SlogP: 3.4049	Reactive groups: 0

Topological Properties
Globularity: 0.0299338	Sterimol/B1: 2.99122	Sterimol/B2: 3.18149	Sterimol/B3: 4.8567
Sterimol/B4: 6.11423	Sterimol/L: 17.1743

Surface and Volume Properties
Accessible surface: 570.395	Positive charged surface: 425.005	Negative charged surface: 145.39	Volume: 282
Hydrophobic surface: 503.069	Hydrophilic surface: 67.326

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.