MMsINC Database Search


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MMsINC code: MMs02180553

Type: Neutral
Formula: C₂₃H₃₀O

SMILES:

O=C1C=2CCCCCCCCCCCCC1=Cc1c(C=2)cccc1

InChI:

InChI=1/C23H30O/c24-23-21-15-9-7-5-3-1-2-4-6-8-10-16-22(23)18-20-14-12-11-13-19(20)17-21/h11-14,17-18H,1-10,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.909 kcal/mol

Physical Properties
Molecular Weight: 322.492 g/mol	logS: -7.90789	SlogP: 6.7309	Reactive groups: 1

Topological Properties
Globularity: 0.0442478	Sterimol/B1: 2.61784	Sterimol/B2: 3.29877	Sterimol/B3: 4.46421
Sterimol/B4: 6.50941	Sterimol/L: 15.8947

Surface and Volume Properties
Accessible surface: 568.593	Positive charged surface: 401.462	Negative charged surface: 167.131	Volume: 354
Hydrophobic surface: 557.509	Hydrophilic surface: 11.084

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: 0

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Ions/Tautomers related molecules: no related molecules available.