MMsINC Database Search


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MMsINC code: MMs02696573

Type: Neutral
Formula: C₉H₈FNO

SMILES:

Fc1ccc(cc1)\C=C\C(=O)N

InChI:

InChI=1/C9H8FNO/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H2,11,12)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5593 kcal/mol

Physical Properties
Molecular Weight: 165.167 g/mol	logS: -2.4378	SlogP: 1.3242	Reactive groups: 1

Topological Properties
Globularity: 1.1195e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09862	Sterimol/B3: 2.54199
Sterimol/B4: 5.26358	Sterimol/L: 12.4382

Surface and Volume Properties
Accessible surface: 349.054	Positive charged surface: 175.172	Negative charged surface: 173.882	Volume: 154
Hydrophobic surface: 239.618	Hydrophilic surface: 109.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.