MMsINC Database Search


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MMsINC code: MMs00107285

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O1C(OC(CC1(C)C)C)c1ccccc1

InChI:

InChI=1/C13H18O2/c1-10-9-13(2,3)15-12(14-10)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.789 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.85669	SlogP: 3.3847	Reactive groups: 0

Topological Properties
Globularity: 0.1143	Sterimol/B1: 2.55768	Sterimol/B2: 3.392	Sterimol/B3: 3.75864
Sterimol/B4: 6.4742	Sterimol/L: 12.0604

Surface and Volume Properties
Accessible surface: 422.728	Positive charged surface: 266.977	Negative charged surface: 155.751	Volume: 216.25
Hydrophobic surface: 361.561	Hydrophilic surface: 61.167

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

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.