MMsINC Database Search


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MMsINC code: MMs02999184

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(C)c1cc(C)c(cc1)CCCCO

InChI:

InChI=1/C12H18O2/c1-10-9-12(14-2)7-6-11(10)5-3-4-8-13/h6-7,9,13H,3-5,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2449 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -2.45866	SlogP: 2.31859	Reactive groups: 0

Topological Properties
Globularity: 0.0678512	Sterimol/B1: 2.38444	Sterimol/B2: 3.07646	Sterimol/B3: 3.27795
Sterimol/B4: 5.93255	Sterimol/L: 15.2001

Surface and Volume Properties
Accessible surface: 441.737	Positive charged surface: 328.108	Negative charged surface: 113.629	Volume: 211.25
Hydrophobic surface: 378.06	Hydrophilic surface: 63.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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.