MMsINC Database Search


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MMsINC code: MMs02321778

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O1C(OC(C)C1C)(C)c1ccc(cc1)C

InChI:

InChI=1/C13H18O2/c1-9-5-7-12(8-6-9)13(4)14-10(2)11(3)15-13/h5-8,10-11H,1-4H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2597 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.30407	SlogP: 3.30302	Reactive groups: 0

Topological Properties
Globularity: 0.111377	Sterimol/B1: 2.89503	Sterimol/B2: 3.9484	Sterimol/B3: 4.16649
Sterimol/B4: 4.55382	Sterimol/L: 13.1845

Surface and Volume Properties
Accessible surface: 441.048	Positive charged surface: 285.443	Negative charged surface: 155.606	Volume: 223.125
Hydrophobic surface: 370.862	Hydrophilic surface: 70.186

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.