MMsINC Database Search


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MMsINC code: MMs02672729

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(Cc1cc(C)c(cc1C)COC)C

InChI:

InChI=1/C12H18O2/c1-9-5-12(8-14-4)10(2)6-11(9)7-13-3/h5-6H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5168 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -2.56512	SlogP: 3.12904	Reactive groups: 0

Topological Properties
Globularity: 0.0294082	Sterimol/B1: 2.14591	Sterimol/B2: 2.51218	Sterimol/B3: 2.51456
Sterimol/B4: 7.53046	Sterimol/L: 13.8497

Surface and Volume Properties
Accessible surface: 448.278	Positive charged surface: 354.674	Negative charged surface: 93.6044	Volume: 216.625
Hydrophobic surface: 435.609	Hydrophilic surface: 12.669

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.