MMsINC Database Search


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MMsINC code: MMs02361790

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(CC(=O)C)c1cc(ccc1)C

InChI:

InChI=1/C10H12O2/c1-8-4-3-5-10(6-8)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)=41.0566 kcal/mol

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

Topological Properties
Globularity: 0.0197025	Sterimol/B1: 2.37749	Sterimol/B2: 2.51231	Sterimol/B3: 2.67704
Sterimol/B4: 5.50515	Sterimol/L: 12.9362

Surface and Volume Properties
Accessible surface: 387.483	Positive charged surface: 230.406	Negative charged surface: 157.077	Volume: 172.5
Hydrophobic surface: 337.935	Hydrophilic surface: 49.548

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.