MMsINC Database Search


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MMsINC code: MMs00565171

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/h6-7,10,12,20H,4-5,8-9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0807 kcal/mol

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

Topological Properties
Globularity: 0.0538316	Sterimol/B1: 3.29059	Sterimol/B2: 3.53844	Sterimol/B3: 4.89303
Sterimol/B4: 6.02327	Sterimol/L: 18.4087

Surface and Volume Properties
Accessible surface: 579.235	Positive charged surface: 412.426	Negative charged surface: 166.81	Volume: 307.375
Hydrophobic surface: 443.269	Hydrophilic surface: 135.966

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs00565169
CHEMBLOCK-ZINC04625421