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PUBCHEM-ZINC06092454

MMsINC code: MMs03538550

Type: Neutral
Formula: C₉H₁₀FNO

SMILES:

F\C=C(\CN)/c1cc(O)ccc1

InChI:

InChI=1/C9H10FNO/c10-5-8(6-11)7-2-1-3-9(12)4-7/h1-5,12H,6,11H2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.333 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 167.183 g/mol	logS: -1.2937	SlogP: 1.7702	Reactive groups: 0

Topological Properties
Globularity: 0.205	Sterimol/B1: 2.46246	Sterimol/B2: 3.2655	Sterimol/B3: 3.8435
Sterimol/B4: 5.08366	Sterimol/L: 10.1117

Surface and Volume Properties
Accessible surface: 363.558	Positive charged surface: 214.33	Negative charged surface: 124.551	Volume: 161.375
Hydrophobic surface: 241.831	Hydrophilic surface: 121.727

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03538551
PUBCHEM-ZINC06092454