MMsINC Database Search


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MMsINC code: MMs02294775

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C)c1ccc(cc1)C(C(=O)CC)CC

InChI:

InChI=1/C13H18O2/c1-4-12(13(14)5-2)10-6-8-11(15-3)9-7-10/h6-9,12H,4-5H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0716 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.72776	SlogP: 3.1679	Reactive groups: 1

Topological Properties
Globularity: 0.138882	Sterimol/B1: 2.23693	Sterimol/B2: 2.80268	Sterimol/B3: 4.5764
Sterimol/B4: 7.40204	Sterimol/L: 13.8725

Surface and Volume Properties
Accessible surface: 447.973	Positive charged surface: 319.645	Negative charged surface: 128.328	Volume: 222.875
Hydrophobic surface: 373.982	Hydrophilic surface: 73.991

Pharmacophoric Properties
Hydrogen bond donors: 0	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.