MMsINC Database Search


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MMsINC code: MMs02848334

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

O(C)c1c(C)c(O)c(cc1C)C

InChI:

InChI=1/C10H14O2/c1-6-5-7(2)10(12-4)8(3)9(6)11/h5,11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.652 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.55472	SlogP: 2.32606	Reactive groups: 0

Topological Properties
Globularity: 0.0820128	Sterimol/B1: 2.32088	Sterimol/B2: 2.92285	Sterimol/B3: 4.1328
Sterimol/B4: 5.29213	Sterimol/L: 10.8599

Surface and Volume Properties
Accessible surface: 368.774	Positive charged surface: 261.234	Negative charged surface: 107.539	Volume: 178.625
Hydrophobic surface: 327.123	Hydrophilic surface: 41.651

Pharmacophoric Properties
Hydrogen bond donors: 1	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.