MMsINC Database Search


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MMsINC code: MMs03236674

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

O(CCCC)c1c2c(ccc1)c(OCCCC)ccc2

InChI:

InChI=1/C18H24O2/c1-3-5-13-19-17-11-7-10-16-15(17)9-8-12-18(16)20-14-6-4-2/h7-12H,3-6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2898 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -5.45192	SlogP: 5.1976	Reactive groups: 0

Topological Properties
Globularity: 0.0111417	Sterimol/B1: 2.37845	Sterimol/B2: 2.37973	Sterimol/B3: 4.46128
Sterimol/B4: 5.50652	Sterimol/L: 20.629

Surface and Volume Properties
Accessible surface: 588.283	Positive charged surface: 409.835	Negative charged surface: 167.349	Volume: 300.625
Hydrophobic surface: 538.701	Hydrophilic surface: 49.582

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.