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MMsINC code: MMs03379531

Type: Neutral
Formula: C₁₉H₂₈O

SMILES:

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

InChI:

InChI=1/C19H28O/c1-15(8-6-9-16(2)14-20)11-12-18-17(3)10-7-13-19(18,4)5/h6,8-9,11,14H,7,10,12-13H2,1-5H3/b8-6-,15-11-,16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2174 kcal/mol

Physical Properties
Molecular Weight: 272.432 g/mol	logS: -6.38334	SlogP: 5.5508	Reactive groups: 1

Topological Properties
Globularity: 0.127393	Sterimol/B1: 2.29786	Sterimol/B2: 3.19974	Sterimol/B3: 5.22105
Sterimol/B4: 7.01277	Sterimol/L: 15.9847

Surface and Volume Properties
Accessible surface: 544.198	Positive charged surface: 375.012	Negative charged surface: 169.186	Volume: 312.125
Hydrophobic surface: 450.128	Hydrophilic surface: 94.07

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.