MMsINC Database Search


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MMsINC code: MMs01352607

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(CC)c1cc(ccc1O)\C=C(\C(O)=O)/c1ccccc1

InChI:

InChI=1/C17H16O4/c1-2-21-16-11-12(8-9-15(16)18)10-14(17(19)20)13-6-4-3-5-7-13/h3-11,18H,2H2,1H3,(H,19,20)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.536 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.65323	SlogP: 3.4161	Reactive groups: 0

Topological Properties
Globularity: 0.112693	Sterimol/B1: 3.62448	Sterimol/B2: 4.02883	Sterimol/B3: 5.05039
Sterimol/B4: 5.25672	Sterimol/L: 13.8073

Surface and Volume Properties
Accessible surface: 524.752	Positive charged surface: 337.29	Negative charged surface: 187.462	Volume: 275.375
Hydrophobic surface: 355.034	Hydrophilic surface: 169.718

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01352608
ENAMINE-ZINC03289715