MMsINC Database Search


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MMsINC code: MMs00483678

Type: Neutral
Formula: C₁₀H₁₂FNO₂

SMILES:

Fc1ccc(cc1)CC(N)C(OC)=O

InChI:

InChI=1/C10H12FNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5232 kcal/mol

Physical Properties
Molecular Weight: 197.209 g/mol	logS: -1.81442	SlogP: 0.86847	Reactive groups: 0

Topological Properties
Globularity: 0.0534433	Sterimol/B1: 2.90172	Sterimol/B2: 3.08342	Sterimol/B3: 3.29147
Sterimol/B4: 4.36331	Sterimol/L: 13.2959

Surface and Volume Properties
Accessible surface: 405.38	Positive charged surface: 255.419	Negative charged surface: 149.961	Volume: 184.5
Hydrophobic surface: 323.311	Hydrophilic surface: 82.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.