MMsINC Database Search


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MMsINC code: MMs02144489

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

OCc1cc(CO)c(cc1C)C

InChI:

InChI=1/C10H14O2/c1-7-3-8(2)10(6-12)4-9(7)5-11/h3-4,11-12H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2431 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.87476	SlogP: 1.82084	Reactive groups: 0

Topological Properties
Globularity: 0.0435676	Sterimol/B1: 2.50284	Sterimol/B2: 2.51227	Sterimol/B3: 2.52094
Sterimol/B4: 6.14993	Sterimol/L: 9.49593

Surface and Volume Properties
Accessible surface: 376.832	Positive charged surface: 260.389	Negative charged surface: 116.443	Volume: 175.75
Hydrophobic surface: 266.425	Hydrophilic surface: 110.407

Pharmacophoric Properties
Hydrogen bond donors: 2	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.