MMsINC Database Search


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MMsINC code: MMs00056529

Type: Ionized
Formula: C₁₀H₅FNO₃-

SMILES:

Fc1cc2c(NC=C(C(=O)[O-])C2=O)cc1

InChI:

InChI=1/C10H6FNO3/c11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15/h1-4H,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2221 kcal/mol

Physical Properties
Molecular Weight: 206.152 g/mol	logS: -2.46852	SlogP: 0.0677	Reactive groups: 1

Topological Properties
Globularity: 0.0143398	Sterimol/B1: 2.68261	Sterimol/B2: 2.77233	Sterimol/B3: 3.52498
Sterimol/B4: 4.51793	Sterimol/L: 11.5845

Surface and Volume Properties
Accessible surface: 361.607	Positive charged surface: 150.395	Negative charged surface: 211.212	Volume: 166.875
Hydrophobic surface: 207.637	Hydrophilic surface: 153.97

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00056528
APOLLO-ZINC03884504