MMsINC Database Search


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MMsINC code: MMs02893736

Type: Neutral
Formula: C₉H₈FNO

SMILES:

Fc1ccccc1CCN=C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4041 kcal/mol

Physical Properties
Molecular Weight: 165.167 g/mol	logS: -1.61568	SlogP: 1.70397	Reactive groups: 1

Topological Properties
Globularity: 0.068043	Sterimol/B1: 2.47279	Sterimol/B2: 2.75374	Sterimol/B3: 3.19752
Sterimol/B4: 4.85546	Sterimol/L: 12.3208

Surface and Volume Properties
Accessible surface: 359.858	Positive charged surface: 197.038	Negative charged surface: 162.82	Volume: 157
Hydrophobic surface: 259.116	Hydrophilic surface: 100.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.