MMsINC Database Search


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MMsINC code: MMs02257733

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(CCO)c1ccccc1C(CC)C

InChI:

InChI=1/C12H18O2/c1-3-10(2)11-6-4-5-7-12(11)14-9-8-13/h4-7,10,13H,3,8-9H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.395 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -2.93885	SlogP: 2.5712	Reactive groups: 0

Topological Properties
Globularity: 0.143656	Sterimol/B1: 2.36257	Sterimol/B2: 2.51094	Sterimol/B3: 4.7108
Sterimol/B4: 7.71973	Sterimol/L: 11.2228

Surface and Volume Properties
Accessible surface: 439.116	Positive charged surface: 311.788	Negative charged surface: 127.328	Volume: 211.625
Hydrophobic surface: 345.051	Hydrophilic surface: 94.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.