MMsINC Database Search


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MMsINC code: MMs02087015

Type: Neutral
Formula: C₁₂H₁₅FN₂O₃

SMILES:

Fc1ccc(NC(=O)CC(NCC)C(O)=O)cc1

InChI:

InChI=1/C12H15FN2O3/c1-2-14-10(12(17)18)7-11(16)15-9-5-3-8(13)4-6-9/h3-6,10,14H,2,7H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6909 kcal/mol

Physical Properties
Molecular Weight: 254.261 g/mol	logS: -1.85386	SlogP: 1.217	Reactive groups: 0

Topological Properties
Globularity: 0.0835102	Sterimol/B1: 2.28883	Sterimol/B2: 2.57249	Sterimol/B3: 4.10454
Sterimol/B4: 7.2662	Sterimol/L: 13.6946

Surface and Volume Properties
Accessible surface: 480.883	Positive charged surface: 300.337	Negative charged surface: 180.547	Volume: 232.375
Hydrophobic surface: 325.534	Hydrophilic surface: 155.349

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.