MMsINC Database Search


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MMsINC code: MMs02825390

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(=O)C(Cc1ccccc1)CC)CC

InChI:

InChI=1/C13H18O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2792 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.7542	SlogP: 2.81837	Reactive groups: 0

Topological Properties
Globularity: 0.141779	Sterimol/B1: 2.33209	Sterimol/B2: 3.30464	Sterimol/B3: 3.64392
Sterimol/B4: 8.05921	Sterimol/L: 12.1405

Surface and Volume Properties
Accessible surface: 456.62	Positive charged surface: 308.871	Negative charged surface: 147.749	Volume: 225
Hydrophobic surface: 394.257	Hydrophilic surface: 62.363

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.