MMsINC Database Search


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MMsINC code: MMs03416045

Type: Neutral
Formula: C₂₀H₃₁NO₂

SMILES:

O(CCC)c1ccc(cc1)\C=C/C(=O)NCC(CCCC)CC

InChI:

InChI=1/C20H31NO2/c1-4-7-8-17(6-3)16-21-20(22)14-11-18-9-12-19(13-10-18)23-15-5-2/h9-14,17H,4-8,15-16H2,1-3H3,(H,21,22)/b14-11-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5715 kcal/mol

Physical Properties
Molecular Weight: 317.473 g/mol	logS: -5.40782	SlogP: 4.8212	Reactive groups: 0

Topological Properties
Globularity: 0.0415426	Sterimol/B1: 2.47015	Sterimol/B2: 2.55619	Sterimol/B3: 3.81752
Sterimol/B4: 10.994	Sterimol/L: 16.6944

Surface and Volume Properties
Accessible surface: 676.104	Positive charged surface: 483.942	Negative charged surface: 192.162	Volume: 352
Hydrophobic surface: 575.838	Hydrophilic surface: 100.266

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: 0

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Ions/Tautomers related molecules: no related molecules available.