MMsINC Database Search


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MMsINC code: MMs00044601

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

Oc1cccc(C=O)c1CC=C

InChI:

InChI=1/C10H10O2/c1-2-4-9-8(7-11)5-3-6-10(9)12/h2-3,5-7,12H,1,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2884 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.1872	SlogP: 1.93317	Reactive groups: 1

Topological Properties
Globularity: 0.101679	Sterimol/B1: 2.37592	Sterimol/B2: 3.49368	Sterimol/B3: 4.09054
Sterimol/B4: 5.14719	Sterimol/L: 10.5292

Surface and Volume Properties
Accessible surface: 353.971	Positive charged surface: 205.834	Negative charged surface: 148.137	Volume: 164.625
Hydrophobic surface: 217.359	Hydrophilic surface: 136.612

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.