MMsINC Database Search


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MMsINC code: MMs00051275

Type: Neutral
Formula: C₉H₈FNO₃

SMILES:

Fc1cccc(C(O)=O)c1NC(=O)C

InChI:

InChI=1/C9H8FNO3/c1-5(12)11-8-6(9(13)14)3-2-4-7(8)10/h2-4H,1H3,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2227 kcal/mol

Physical Properties
Molecular Weight: 197.165 g/mol	logS: -1.85871	SlogP: 1.4823	Reactive groups: 0

Topological Properties
Globularity: 0.0441369	Sterimol/B1: 2.55965	Sterimol/B2: 2.95582	Sterimol/B3: 4.5794
Sterimol/B4: 5.25207	Sterimol/L: 10.9005

Surface and Volume Properties
Accessible surface: 367.5	Positive charged surface: 203.703	Negative charged surface: 163.797	Volume: 167.625
Hydrophobic surface: 240.109	Hydrophilic surface: 127.391

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00051276
APOLLO-ZINC02243415