MMsINC Database Search


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MMsINC code: MMs00008364

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O(C)c1ccc(cc1)\C=C\C

InChI:

InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.403 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.86235	SlogP: 2.7283	Reactive groups: 0

Topological Properties
Globularity: 0.0150121	Sterimol/B1: 2.37501	Sterimol/B2: 2.37545	Sterimol/B3: 2.51321
Sterimol/B4: 4.75429	Sterimol/L: 12.9607

Surface and Volume Properties
Accessible surface: 367.935	Positive charged surface: 241.317	Negative charged surface: 126.619	Volume: 166.125
Hydrophobic surface: 342.519	Hydrophilic surface: 25.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.