MMsINC Database Search


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MMsINC code: MMs00051118

Type: Ionized
Formula: C₁₃H₉FNO₂-

SMILES:

Fc1ccc(Nc2cc(ccc2)C(=O)[O-])cc1

InChI:

InChI=1/C13H10FNO2/c14-10-4-6-11(7-5-10)15-12-3-1-2-9(8-12)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)=51.0034 kcal/mol

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

Topological Properties
Globularity: 0.0424012	Sterimol/B1: 2.4546	Sterimol/B2: 2.87224	Sterimol/B3: 3.10448
Sterimol/B4: 6.31243	Sterimol/L: 12.9077

Surface and Volume Properties
Accessible surface: 426.881	Positive charged surface: 193.613	Negative charged surface: 233.267	Volume: 210
Hydrophobic surface: 324.691	Hydrophilic surface: 102.19

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:

MMs00051117
APOLLO-ZINC02243140