MMsINC Database Search


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MMsINC code: MMs02885857

Type: Neutral
Formula: C₁₂H₁₈O₅

SMILES:

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

InChI:

InChI=1/C12H18O5/c1-13-9-6-8(12(16-4)17-5)7-10(14-2)11(9)15-3/h6-7,12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1014 kcal/mol

Physical Properties
Molecular Weight: 242.271 g/mol	logS: -1.67559	SlogP: 2.0993	Reactive groups: 0

Topological Properties
Globularity: 0.066031	Sterimol/B1: 2.32229	Sterimol/B2: 2.34023	Sterimol/B3: 3.78634
Sterimol/B4: 9.51801	Sterimol/L: 12.8496

Surface and Volume Properties
Accessible surface: 488.021	Positive charged surface: 432.852	Negative charged surface: 55.1686	Volume: 236.75
Hydrophobic surface: 456.041	Hydrophilic surface: 31.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.