MMsINC Database Search


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MMsINC code: MMs00290093

Type: Neutral
Formula: C₁₂H₁₄FNO₂

SMILES:

Fc1cc(ccc1)CN1CCCC1C(O)=O

InChI:

InChI=1/C12H14FNO2/c13-10-4-1-3-9(7-10)8-14-6-2-5-11(14)12(15)16/h1,3-4,7,11H,2,5-6,8H2,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3797 kcal/mol

Physical Properties
Molecular Weight: 223.247 g/mol	logS: -2.09953	SlogP: 2.1411	Reactive groups: 0

Topological Properties
Globularity: 0.0949554	Sterimol/B1: 3.12453	Sterimol/B2: 3.22513	Sterimol/B3: 3.32166
Sterimol/B4: 5.29749	Sterimol/L: 12.2696

Surface and Volume Properties
Accessible surface: 422.967	Positive charged surface: 263.664	Negative charged surface: 159.304	Volume: 210.375
Hydrophobic surface: 332.362	Hydrophilic surface: 90.605

Pharmacophoric Properties
Hydrogen bond donors: 2	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.