MMsINC Database Search


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MMsINC code: MMs02367669

Type: Neutral
Formula: C₁₈H₂₄O

SMILES:

O=C(\C=C\C(=C/c1ccccc1)\C)CCCCCC

InChI:

InChI=1/C18H24O/c1-3-4-5-9-12-18(19)14-13-16(2)15-17-10-7-6-8-11-17/h6-8,10-11,13-15H,3-5,9,12H2,1-2H3/b14-13+,16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9349 kcal/mol

Physical Properties
Molecular Weight: 256.389 g/mol	logS: -5.92874	SlogP: 5.1856	Reactive groups: 1

Topological Properties
Globularity: 0.0149957	Sterimol/B1: 2.64081	Sterimol/B2: 2.83896	Sterimol/B3: 3.60359
Sterimol/B4: 3.92208	Sterimol/L: 20.9647

Surface and Volume Properties
Accessible surface: 576.062	Positive charged surface: 375.181	Negative charged surface: 200.882	Volume: 293.125
Hydrophobic surface: 521.11	Hydrophilic surface: 54.952

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.