MMsINC Database Search


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MMsINC code: MMs02635126

Type: Neutral
Formula: C₁₁H₁₅FN₂O

SMILES:

Fc1ccccc1NC(=O)NC(CC)C

InChI:

InChI=1/C11H15FN2O/c1-3-8(2)13-11(15)14-10-7-5-4-6-9(10)12/h4-8H,3H2,1-2H3,(H2,13,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4634 kcal/mol

Physical Properties
Molecular Weight: 210.252 g/mol	logS: -2.57936	SlogP: 2.7457	Reactive groups: 0

Topological Properties
Globularity: 0.120193	Sterimol/B1: 2.15485	Sterimol/B2: 2.33327	Sterimol/B3: 4.75574
Sterimol/B4: 5.085	Sterimol/L: 13.3929

Surface and Volume Properties
Accessible surface: 437.066	Positive charged surface: 273.035	Negative charged surface: 164.031	Volume: 206.875
Hydrophobic surface: 346.492	Hydrophilic surface: 90.574

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