MMsINC Database Search


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MMsINC code: MMs00016771

Type: Neutral
Formula: C₂₀H₂₈O

SMILES:

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

InChI:

InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1205 kcal/mol

Physical Properties
Molecular Weight: 284.443 g/mol	logS: -7.63414	SlogP: 5.7169	Reactive groups: 1

Topological Properties
Globularity: 0.0608924	Sterimol/B1: 2.16493	Sterimol/B2: 2.40095	Sterimol/B3: 5.25509
Sterimol/B4: 6.43815	Sterimol/L: 18.4861

Surface and Volume Properties
Accessible surface: 581.052	Positive charged surface: 370.246	Negative charged surface: 210.806	Volume: 321.5
Hydrophobic surface: 477.555	Hydrophilic surface: 103.497

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.