MMsINC Database Search


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MMsINC code: MMs03125286

Type: Neutral
Formula: C₁₈H₂₈O

SMILES:

O=C(\C=C/C=C(\CCC=1C(CCCC=1C)(C)C)/C)C

InChI:

InChI=1/C18H28O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10H,7,9,11-13H2,1-5H3/b10-6-,14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2248 kcal/mol

Physical Properties
Molecular Weight: 260.421 g/mol	logS: -5.7352	SlogP: 5.3847	Reactive groups: 1

Topological Properties
Globularity: 0.0623357	Sterimol/B1: 2.38091	Sterimol/B2: 3.1589	Sterimol/B3: 3.54878
Sterimol/B4: 7.25578	Sterimol/L: 15.1826

Surface and Volume Properties
Accessible surface: 533.83	Positive charged surface: 353.863	Negative charged surface: 179.966	Volume: 298.25
Hydrophobic surface: 472.53	Hydrophilic surface: 61.3

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.