MMsINC Database Search


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MMsINC code: MMs01752221

Type: Neutral
Formula: C₁₄H₁₉FN₂O₃

SMILES:

Fc1ccccc1NC(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C14H19FN2O3/c1-9(2)8-12(13(18)20-3)17-14(19)16-11-7-5-4-6-10(11)15/h4-7,9,12H,8H2,1-3H3,(H2,16,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8383 kcal/mol

Physical Properties
Molecular Weight: 282.315 g/mol	logS: -3.69076	SlogP: 2.5349	Reactive groups: 0

Topological Properties
Globularity: 0.0873077	Sterimol/B1: 2.51662	Sterimol/B2: 2.82333	Sterimol/B3: 3.96101
Sterimol/B4: 8.67231	Sterimol/L: 14.4073

Surface and Volume Properties
Accessible surface: 537.743	Positive charged surface: 352.792	Negative charged surface: 184.951	Volume: 267.75
Hydrophobic surface: 419.334	Hydrophilic surface: 118.409

Pharmacophoric Properties
Hydrogen bond donors: 2	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.