MMsINC Database Search


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MMsINC code: MMs03311322

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

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

InChI:

InChI=1/C13H18O4/c1-3-17-12(14)9-13(15,10-16-2)11-7-5-4-6-8-11/h4-8,15H,3,9-10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3763 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -1.91584	SlogP: 1.7853	Reactive groups: 1

Topological Properties
Globularity: 0.181818	Sterimol/B1: 3.58851	Sterimol/B2: 4.27454	Sterimol/B3: 4.52895
Sterimol/B4: 6.40718	Sterimol/L: 13.3554

Surface and Volume Properties
Accessible surface: 484.144	Positive charged surface: 358.25	Negative charged surface: 125.894	Volume: 238
Hydrophobic surface: 411.082	Hydrophilic surface: 73.062

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.