MMsINC Database Search


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MMsINC code: MMs00051114

Type: Ionized
Formula: C₁₃H₉FNO₂-

SMILES:

Fc1ccccc1Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H10FNO2/c14-11-6-1-2-7-12(11)15-10-5-3-4-9(8-10)13(16)17/h1-8,15H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0912 kcal/mol

Physical Properties
Molecular Weight: 230.218 g/mol	logS: -3.53003	SlogP: 1.9328	Reactive groups: 0

Topological Properties
Globularity: 0.0343531	Sterimol/B1: 2.097	Sterimol/B2: 3.32811	Sterimol/B3: 3.41168
Sterimol/B4: 5.75133	Sterimol/L: 12.8872

Surface and Volume Properties
Accessible surface: 429.258	Positive charged surface: 198.826	Negative charged surface: 230.432	Volume: 209.75
Hydrophobic surface: 329.087	Hydrophilic surface: 100.171

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

MMs00051113
APOLLO-ZINC02243138