MMsINC Database Search


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MMsINC code: MMs02091846

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)\C=C\c1ccccc1O

InChI:

InChI=1/C17H16O5/c1-21-12-9-15(20)17(16(10-12)22-2)14(19)8-7-11-5-3-4-6-13(11)18/h3-10,18,20H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.6 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.34037	SlogP: 3.0111	Reactive groups: 1

Topological Properties
Globularity: 0.107514	Sterimol/B1: 2.79035	Sterimol/B2: 3.75152	Sterimol/B3: 5.1099
Sterimol/B4: 7.12636	Sterimol/L: 16.7811

Surface and Volume Properties
Accessible surface: 557.131	Positive charged surface: 369.79	Negative charged surface: 187.341	Volume: 286.125
Hydrophobic surface: 427.363	Hydrophilic surface: 129.768

Pharmacophoric Properties
Hydrogen bond donors: 2	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.