MMsINC Database Search


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MMsINC code: MMs02218315

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

o1cccc1COC(=O)C(C)=C

InChI:

InChI=1/C9H10O3/c1-7(2)9(10)12-6-8-4-3-5-11-8/h3-5H,1,6H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0155 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -2.03136	SlogP: 2.1653	Reactive groups: 0

Topological Properties
Globularity: 0.0715708	Sterimol/B1: 1.98086	Sterimol/B2: 3.05552	Sterimol/B3: 3.41693
Sterimol/B4: 5.33961	Sterimol/L: 12.516

Surface and Volume Properties
Accessible surface: 387.345	Positive charged surface: 205.289	Negative charged surface: 182.056	Volume: 164.75
Hydrophobic surface: 293.704	Hydrophilic surface: 93.641

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.