MMsINC Database Search


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MMsINC code: MMs02326417

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

o1c(ccc1C(OC)=O)C(C)(C)C

InChI:

InChI=1/C10H14O3/c1-10(2,3)8-6-5-7(13-8)9(11)12-4/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.633 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -2.43688	SlogP: 2.3637	Reactive groups: 0

Topological Properties
Globularity: 0.083252	Sterimol/B1: 2.3752	Sterimol/B2: 3.51597	Sterimol/B3: 4.04918
Sterimol/B4: 4.87403	Sterimol/L: 12.8462

Surface and Volume Properties
Accessible surface: 404.555	Positive charged surface: 279.874	Negative charged surface: 124.681	Volume: 185.5
Hydrophobic surface: 299.585	Hydrophilic surface: 104.97

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.