MMsINC Database Search


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MMsINC code: MMs03314153

Type: Neutral
Formula: C₁₃H₁₆FNO₂

SMILES:

Fc1ccccc1C(=O)NC1CCCCC1O

InChI:

InChI=1/C13H16FNO2/c14-10-6-2-1-5-9(10)13(17)15-11-7-3-4-8-12(11)16/h1-2,5-6,11-12,16H,3-4,7-8H2,(H,15,17)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9002 kcal/mol

Physical Properties
Molecular Weight: 237.274 g/mol	logS: -2.57937	SlogP: 1.859	Reactive groups: 0

Topological Properties
Globularity: 0.0708667	Sterimol/B1: 2.5222	Sterimol/B2: 2.92426	Sterimol/B3: 3.87135
Sterimol/B4: 4.99091	Sterimol/L: 14.3052

Surface and Volume Properties
Accessible surface: 450.295	Positive charged surface: 285.274	Negative charged surface: 165.021	Volume: 225.625
Hydrophobic surface: 377.095	Hydrophilic surface: 73.2

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