MMsINC Database Search


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MMsINC code: MMs00565169

Type: Neutral
Formula: C₁₈H₂₂O₅

SMILES:

O(C)c1cc(ccc1OC)C1CC(=O)C(C(=O)CCC)C(=O)C1

InChI:

InChI=1/C18H22O5/c1-4-5-13(19)18-14(20)8-12(9-15(18)21)11-6-7-16(22-2)17(10-11)23-3/h6-7,10,12,18H,4-5,8-9H2,1-3H3/t12-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.915 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -2.78279	SlogP: 2.7048	Reactive groups: 1

Topological Properties
Globularity: 0.0558166	Sterimol/B1: 3.20399	Sterimol/B2: 3.83256	Sterimol/B3: 4.5486
Sterimol/B4: 5.89077	Sterimol/L: 16.484

Surface and Volume Properties
Accessible surface: 578.521	Positive charged surface: 410.433	Negative charged surface: 168.087	Volume: 308
Hydrophobic surface: 446.522	Hydrophilic surface: 131.999

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

MMs00565174 CHEMBLOCK-ZINC04625421	MMs00565171 CHEMBLOCK-ZINC04625421	MMs00565172 CHEMBLOCK-ZINC04625421
MMs00565173 CHEMBLOCK-ZINC04625421	MMs00565170 CHEMBLOCK-ZINC04625421