MMsINC Database Search


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MMsINC code: MMs03033359

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

O(C(=O)CCCCCCCc1ccccc1)C=C

InChI:

InChI=1/C16H22O2/c1-2-18-16(17)14-10-5-3-4-7-11-15-12-8-6-9-13-15/h2,6,8-9,12-13H,1,3-5,7,10-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2132 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -4.45755	SlogP: 4.25637	Reactive groups: 1

Topological Properties
Globularity: 0.034918	Sterimol/B1: 2.94238	Sterimol/B2: 3.62094	Sterimol/B3: 3.6211
Sterimol/B4: 3.62751	Sterimol/L: 20.5021

Surface and Volume Properties
Accessible surface: 563.104	Positive charged surface: 354.793	Negative charged surface: 208.311	Volume: 271.125
Hydrophobic surface: 480.673	Hydrophilic surface: 82.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.