MMsINC Database Search


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MMsINC code: MMs03399231

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

O=C1c2c(cccc2)C(=O)C(CCCCC)=C1CCCCC

InChI:

InChI=1/C20H26O2/c1-3-5-7-11-15-16(12-8-6-4-2)20(22)18-14-10-9-13-17(18)19(15)21/h9-10,13-14H,3-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5155 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -6.80502	SlogP: 5.5228	Reactive groups: 1

Topological Properties
Globularity: 0.0799	Sterimol/B1: 2.28234	Sterimol/B2: 3.03372	Sterimol/B3: 3.56675
Sterimol/B4: 11.5491	Sterimol/L: 14.3766

Surface and Volume Properties
Accessible surface: 602.168	Positive charged surface: 401.385	Negative charged surface: 200.783	Volume: 324.625
Hydrophobic surface: 494.843	Hydrophilic surface: 107.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.