MMsINC Database Search


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MMsINC code: MMs02252820

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C)c1ccc(cc1)C(=O)CCCC

InChI:

InChI=1/C12H16O2/c1-3-4-5-12(13)10-6-8-11(14-2)9-7-10/h6-9H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4294 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.97974	SlogP: 3.0681	Reactive groups: 0

Topological Properties
Globularity: 0.0191031	Sterimol/B1: 2.37534	Sterimol/B2: 2.37636	Sterimol/B3: 2.79999
Sterimol/B4: 4.76776	Sterimol/L: 15.5048

Surface and Volume Properties
Accessible surface: 434.558	Positive charged surface: 308.272	Negative charged surface: 126.285	Volume: 206.875
Hydrophobic surface: 369.323	Hydrophilic surface: 65.235

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

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.