MMsINC Database Search


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MMsINC code: MMs02690306

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O1CC(Cc2c1c(ccc2O)C(=O)C)(C)C

InChI:

InChI=1/C13H16O3/c1-8(14)9-4-5-11(15)10-6-13(2,3)7-16-12(9)10/h4-5,15H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2081 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.17476	SlogP: 2.55587	Reactive groups: 0

Topological Properties
Globularity: 0.102988	Sterimol/B1: 2.88876	Sterimol/B2: 3.35155	Sterimol/B3: 3.44303
Sterimol/B4: 6.43393	Sterimol/L: 11.967

Surface and Volume Properties
Accessible surface: 422.896	Positive charged surface: 284.153	Negative charged surface: 138.743	Volume: 220.625
Hydrophobic surface: 306.599	Hydrophilic surface: 116.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.