MMsINC Database Search


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MMsINC code: MMs00075701

Type: Ionized
Formula: C₁₃H₁₀FO₃-

SMILES:

Fc1ccc(cc1)C=1CCC(=O)C=1CC(=O)[O-]

InChI:

InChI=1/C13H11FO3/c14-9-3-1-8(2-4-9)10-5-6-12(15)11(10)7-13(16)17/h1-4H,5-7H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9204 kcal/mol

Physical Properties
Molecular Weight: 233.218 g/mol	logS: -2.56066	SlogP: 1.0822	Reactive groups: 1

Topological Properties
Globularity: 0.126927	Sterimol/B1: 2.62839	Sterimol/B2: 3.08033	Sterimol/B3: 3.79259
Sterimol/B4: 6.58649	Sterimol/L: 12.0745

Surface and Volume Properties
Accessible surface: 419.095	Positive charged surface: 201.767	Negative charged surface: 217.327	Volume: 211.375
Hydrophobic surface: 301.571	Hydrophilic surface: 117.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00075700
ASINEX-ZINC00104558