MMsINC Database Search


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MMsINC code: MMs02616256

Type: Neutral
Formula: C₁₀H₁₂FNO₂

SMILES:

Fc1cc(ccc1)CC(N)CC(O)=O

InChI:

InChI=1/C10H12FNO2/c11-8-3-1-2-7(4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0543 kcal/mol

Physical Properties
Molecular Weight: 197.209 g/mol	logS: -1.28401	SlogP: 1.17017	Reactive groups: 0

Topological Properties
Globularity: 0.0979959	Sterimol/B1: 2.44218	Sterimol/B2: 3.10628	Sterimol/B3: 3.67734
Sterimol/B4: 5.04896	Sterimol/L: 13.0857

Surface and Volume Properties
Accessible surface: 393.106	Positive charged surface: 226.135	Negative charged surface: 166.971	Volume: 184.25
Hydrophobic surface: 260.131	Hydrophilic surface: 132.975

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.