MMsINC Database Search


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MMsINC code: MMs00086780

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

o1cccc1C(CC(O)=O)c1ccccc1OC

InChI:

InChI=1/C14H14O4/c1-17-12-6-3-2-5-10(12)11(9-14(15)16)13-7-4-8-18-13/h2-8,11H,9H2,1H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7782 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -2.74208	SlogP: 2.8948	Reactive groups: 0

Topological Properties
Globularity: 0.325353	Sterimol/B1: 2.42782	Sterimol/B2: 3.23876	Sterimol/B3: 5.42542
Sterimol/B4: 6.42985	Sterimol/L: 10.6826

Surface and Volume Properties
Accessible surface: 467.135	Positive charged surface: 293.725	Negative charged surface: 173.41	Volume: 236.375
Hydrophobic surface: 377.934	Hydrophilic surface: 89.201

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs00086781
ASINEX-ZINC00182802