MMsINC Database Search


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MMsINC code: MMs02312906

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O1C(OCCC1C)(C)c1ccc(cc1)C

InChI:

InChI=1/C13H18O2/c1-10-4-6-12(7-5-10)13(3)14-9-8-11(2)15-13/h4-7,11H,8-9H2,1-3H3/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5562 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.17863	SlogP: 3.30462	Reactive groups: 0

Topological Properties
Globularity: 0.117367	Sterimol/B1: 3.43631	Sterimol/B2: 3.53569	Sterimol/B3: 4.19576
Sterimol/B4: 4.30464	Sterimol/L: 13.1306

Surface and Volume Properties
Accessible surface: 434.501	Positive charged surface: 298.83	Negative charged surface: 135.671	Volume: 220
Hydrophobic surface: 394.303	Hydrophilic surface: 40.198

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.