MMsINC Database Search


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MMsINC code: MMs00043625

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O1CC1COc1cc(ccc1)C=O

InChI:

InChI=1/C10H10O3/c11-5-8-2-1-3-9(4-8)12-6-10-7-13-10/h1-5,10H,6-7H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.295 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.73285	SlogP: 1.2767	Reactive groups: 1

Topological Properties
Globularity: 0.0157714	Sterimol/B1: 2.34307	Sterimol/B2: 2.56159	Sterimol/B3: 2.95638
Sterimol/B4: 5.55422	Sterimol/L: 13.7372

Surface and Volume Properties
Accessible surface: 387.099	Positive charged surface: 217.256	Negative charged surface: 169.843	Volume: 173.125
Hydrophobic surface: 289.251	Hydrophilic surface: 97.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.