MMsINC Database Search


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MMsINC code: MMs03024937

Type: Neutral
Formula: C₁₃H₁₈O₅

SMILES:

O(C)c1cc(ccc1OC)C(O)(C(OCC)=O)C

InChI:

InChI=1/C13H18O5/c1-5-18-12(14)13(2,15)9-6-7-10(16-3)11(8-9)17-4/h6-8,15H,5H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5023 kcal/mol

Physical Properties
Molecular Weight: 254.282 g/mol	logS: -2.31925	SlogP: 1.7859	Reactive groups: 0

Topological Properties
Globularity: 0.118772	Sterimol/B1: 2.58579	Sterimol/B2: 4.51837	Sterimol/B3: 4.91814
Sterimol/B4: 5.45196	Sterimol/L: 15.096

Surface and Volume Properties
Accessible surface: 502.066	Positive charged surface: 375.652	Negative charged surface: 126.413	Volume: 247.125
Hydrophobic surface: 386.161	Hydrophilic surface: 115.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.