MMsINC Database Search


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MMsINC code: MMs00270681

Type: Ionized
Formula: C₁₃H₁₂FO₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.259 kcal/mol

Physical Properties
Molecular Weight: 251.233 g/mol	logS: -2.10009	SlogP: 0.8878	Reactive groups: 1

Topological Properties
Globularity: 0.0131614	Sterimol/B1: 2.3694	Sterimol/B2: 2.38521	Sterimol/B3: 2.66314
Sterimol/B4: 5.30865	Sterimol/L: 17.0685

Surface and Volume Properties
Accessible surface: 469.12	Positive charged surface: 242.369	Negative charged surface: 226.751	Volume: 228.375
Hydrophobic surface: 310.142	Hydrophilic surface: 158.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00270680
ASINEX-ZINC02384461