MMsINC Database Search


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MMsINC code: MMs02466858

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

OC(C)c1cc(cc(c1)C(O)C)C(O)C

InChI:

InChI=1/C12H18O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-9,13-15H,1-3H3/t7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.538 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -1.67957	SlogP: 2.133	Reactive groups: 0

Topological Properties
Globularity: 0.169223	Sterimol/B1: 2.15769	Sterimol/B2: 2.44619	Sterimol/B3: 4.03217
Sterimol/B4: 8.17549	Sterimol/L: 11.2095

Surface and Volume Properties
Accessible surface: 452.166	Positive charged surface: 315.941	Negative charged surface: 136.225	Volume: 220
Hydrophobic surface: 252.485	Hydrophilic surface: 199.681

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

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.