MMsINC Database Search


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MMsINC code: MMs01526675

Type: Neutral
Formula: C₉H₁₀FNO₂

SMILES:

Fc1ccccc1C(N)CC(O)=O

InChI:

InChI=1/C9H10FNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5594 kcal/mol

Physical Properties
Molecular Weight: 183.182 g/mol	logS: -1.22254	SlogP: 1.3957	Reactive groups: 0

Topological Properties
Globularity: 0.0981456	Sterimol/B1: 2.42941	Sterimol/B2: 2.69002	Sterimol/B3: 3.50178
Sterimol/B4: 4.73803	Sterimol/L: 12.1421

Surface and Volume Properties
Accessible surface: 364.439	Positive charged surface: 205.493	Negative charged surface: 158.946	Volume: 164.625
Hydrophobic surface: 224.61	Hydrophilic surface: 139.829

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.