MMsINC Database Search


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MMsINC code: MMs03240070

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C(=O)C(C(O)c1ccccc1)(C)C)CC

InChI:

InChI=1/C13H18O3/c1-4-16-12(15)13(2,3)11(14)10-8-6-5-7-9-10/h5-9,11,14H,4H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0657 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.17674	SlogP: 2.4048	Reactive groups: 0

Topological Properties
Globularity: 0.0980312	Sterimol/B1: 2.48129	Sterimol/B2: 3.62171	Sterimol/B3: 3.6266
Sterimol/B4: 4.39382	Sterimol/L: 14.7668

Surface and Volume Properties
Accessible surface: 448.561	Positive charged surface: 286.446	Negative charged surface: 162.115	Volume: 227.5
Hydrophobic surface: 340.379	Hydrophilic surface: 108.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.