MMsINC Database Search


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MMsINC code: MMs02361791

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

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

InChI:

InChI=1/C10H12O2/c1-8-3-5-10(6-4-8)12-7-9(2)11/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0794 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.24789	SlogP: 1.96282	Reactive groups: 1

Topological Properties
Globularity: 0.0186738	Sterimol/B1: 2.37709	Sterimol/B2: 2.51226	Sterimol/B3: 3.09472
Sterimol/B4: 4.64797	Sterimol/L: 13.1418

Surface and Volume Properties
Accessible surface: 392.403	Positive charged surface: 232.578	Negative charged surface: 159.825	Volume: 171.625
Hydrophobic surface: 339.912	Hydrophilic surface: 52.491

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.