MMsINC Database Search


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MMsINC code: MMs00048467

Type: Neutral
Formula: C₉H₁₀FNO₂

SMILES:

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

InChI:

InChI=1/C9H10FNO2/c10-7-3-1-2-6(4-7)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)=20.6202 kcal/mol

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

Topological Properties
Globularity: 0.129303	Sterimol/B1: 2.39812	Sterimol/B2: 3.09063	Sterimol/B3: 3.45162
Sterimol/B4: 4.94576	Sterimol/L: 12.1388

Surface and Volume Properties
Accessible surface: 368.466	Positive charged surface: 207.623	Negative charged surface: 160.843	Volume: 165.875
Hydrophobic surface: 225.652	Hydrophilic surface: 142.814

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.