MMsINC Database Search


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MMsINC code: MMs02840443

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O(C)c1cc(ccc1OC)C(O)C(C)C

InChI:

InChI=1/C12H18O3/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4/h5-8,12-13H,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4186 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -1.98741	SlogP: 2.4887	Reactive groups: 0

Topological Properties
Globularity: 0.100739	Sterimol/B1: 2.41541	Sterimol/B2: 4.68248	Sterimol/B3: 4.74869
Sterimol/B4: 4.95385	Sterimol/L: 13.0594

Surface and Volume Properties
Accessible surface: 430.51	Positive charged surface: 328.03	Negative charged surface: 102.48	Volume: 218
Hydrophobic surface: 341.065	Hydrophilic surface: 89.445

Pharmacophoric Properties
Hydrogen bond donors: 1	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.