MMsINC Database Search


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MMsINC code: MMs00270680

Type: Neutral
Formula: C₁₃H₁₃FO₄

SMILES:

Fc1ccc(cc1)C(=O)CCC(=O)CCC(O)=O

InChI:

InChI=1/C13H13FO4/c14-10-3-1-9(2-4-10)12(16)7-5-11(15)6-8-13(17)18/h1-4H,5-8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5251 kcal/mol

Physical Properties
Molecular Weight: 252.241 g/mol	logS: -1.83964	SlogP: 2.2225	Reactive groups: 1

Topological Properties
Globularity: 0.011927	Sterimol/B1: 2.37464	Sterimol/B2: 2.37599	Sterimol/B3: 2.65811
Sterimol/B4: 5.31159	Sterimol/L: 17.3901

Surface and Volume Properties
Accessible surface: 472.247	Positive charged surface: 267.644	Negative charged surface: 204.603	Volume: 227.25
Hydrophobic surface: 316.719	Hydrophilic surface: 155.528

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00270681
ASINEX-ZINC02384461