MMsINC Database Search


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MMsINC code: MMs02322229

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

Oc1c(cccc1CCC)CCC

InChI:

InChI=1/C12H18O/c1-3-6-10-8-5-9-11(7-4-2)12(10)13/h5,8-9,13H,3-4,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7186 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.40475	SlogP: 3.29714	Reactive groups: 0

Topological Properties
Globularity: 0.0650247	Sterimol/B1: 2.4093	Sterimol/B2: 2.64135	Sterimol/B3: 3.05625
Sterimol/B4: 6.51783	Sterimol/L: 13.1081

Surface and Volume Properties
Accessible surface: 420.38	Positive charged surface: 290.288	Negative charged surface: 130.092	Volume: 206.25
Hydrophobic surface: 346.33	Hydrophilic surface: 74.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.