MMsINC Database Search


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MMsINC code: MMs03222845

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(CC(C)=C)c1ccccc1O

InChI:

InChI=1/C10H12O2/c1-8(2)7-12-10-6-4-3-5-9(10)11/h3-6,11H,1,7H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7174 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.58649	SlogP: 2.3471	Reactive groups: 0

Topological Properties
Globularity: 0.0191	Sterimol/B1: 2.37199	Sterimol/B2: 2.49749	Sterimol/B3: 3.3723
Sterimol/B4: 4.95541	Sterimol/L: 12.3543

Surface and Volume Properties
Accessible surface: 378.905	Positive charged surface: 229.431	Negative charged surface: 149.474	Volume: 173.5
Hydrophobic surface: 287.618	Hydrophilic surface: 91.287

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.