MMsINC Database Search


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MMsINC code: MMs02446270

Type: Neutral
Formula: C₉H₁₀FNO

SMILES:

Fc1ccc(cc1)CC(OC)=N

InChI:

InChI=1/C9H10FNO/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,11H,6H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0391 kcal/mol

Physical Properties
Molecular Weight: 167.183 g/mol	logS: -2.32382	SlogP: 1.99184	Reactive groups: 1

Topological Properties
Globularity: 0.118508	Sterimol/B1: 1.65525	Sterimol/B2: 3.61711	Sterimol/B3: 3.6241
Sterimol/B4: 4.66694	Sterimol/L: 12.401

Surface and Volume Properties
Accessible surface: 360.245	Positive charged surface: 233.957	Negative charged surface: 126.288	Volume: 162.625
Hydrophobic surface: 317.015	Hydrophilic surface: 43.23

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.