MMsINC Database Search


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MMsINC code: MMs03270133

Type: Neutral
Formula: C₁₃H₁₈O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OC(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1103 kcal/mol

Physical Properties
Molecular Weight: 254.282 g/mol	logS: -2.57217	SlogP: 2.2776	Reactive groups: 0

Topological Properties
Globularity: 0.067563	Sterimol/B1: 2.52766	Sterimol/B2: 4.13862	Sterimol/B3: 5.62454
Sterimol/B4: 5.80391	Sterimol/L: 14.3236

Surface and Volume Properties
Accessible surface: 514.558	Positive charged surface: 411.576	Negative charged surface: 102.982	Volume: 248.625
Hydrophobic surface: 421.002	Hydrophilic surface: 93.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.