MMsINC Database Search


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MMsINC code: MMs02251301

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C(CCC)c1ccccc1)C(=O)C

InChI:

InChI=1/C12H16O2/c1-3-7-12(14-10(2)13)11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0409 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.81817	SlogP: 3.1864	Reactive groups: 0

Topological Properties
Globularity: 0.161791	Sterimol/B1: 2.39656	Sterimol/B2: 3.12328	Sterimol/B3: 4.14394
Sterimol/B4: 7.75355	Sterimol/L: 12.0791

Surface and Volume Properties
Accessible surface: 434.027	Positive charged surface: 271.514	Negative charged surface: 162.514	Volume: 207
Hydrophobic surface: 383.956	Hydrophilic surface: 50.071

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.