MMsINC Database Search


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MMsINC code: MMs02617221

Type: Neutral
Formula: C₁₂H₁₄FNO₂

SMILES:

Fc1ccc(cc1)CC1CC(NC1)C(O)=O

InChI:

InChI=1/C12H14FNO2/c13-10-3-1-8(2-4-10)5-9-6-11(12(15)16)14-7-9/h1-4,9,11,14H,5-7H2,(H,15,16)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3519 kcal/mol

Physical Properties
Molecular Weight: 223.247 g/mol	logS: -1.90461	SlogP: 1.43087	Reactive groups: 0

Topological Properties
Globularity: 0.0911503	Sterimol/B1: 2.46851	Sterimol/B2: 3.54299	Sterimol/B3: 3.593
Sterimol/B4: 4.99012	Sterimol/L: 14.1487

Surface and Volume Properties
Accessible surface: 424.946	Positive charged surface: 262.169	Negative charged surface: 162.776	Volume: 209.125
Hydrophobic surface: 301.367	Hydrophilic surface: 123.579

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.