MMsINC Database Search


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MMsINC code: MMs00565174

Type: Tautomer
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/h6-7,10,12,19H,4-5,8-9H2,1-3H3/b18-13-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7486 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -2.88445	SlogP: 3.3316	Reactive groups: 1

Topological Properties
Globularity: 0.0888999	Sterimol/B1: 2.45659	Sterimol/B2: 3.30892	Sterimol/B3: 5.44578
Sterimol/B4: 6.17008	Sterimol/L: 16.4594

Surface and Volume Properties
Accessible surface: 573.889	Positive charged surface: 404.246	Negative charged surface: 169.644	Volume: 310.875
Hydrophobic surface: 437.071	Hydrophilic surface: 136.818

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00565169
CHEMBLOCK-ZINC04625421