MMsINC Database Search


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MMsINC code: MMs03652156

Type: Neutral
Formula: C₁₆H₂₃FN₂O₃

SMILES:

Fc1ccc(cc1)CC(NC(=O)NCCCCC)C(OC)=O

InChI:

InChI=1/C16H23FN2O3/c1-3-4-5-10-18-16(21)19-14(15(20)22-2)11-12-6-8-13(17)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3,(H2,18,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2782 kcal/mol

Physical Properties
Molecular Weight: 310.369 g/mol	logS: -3.69627	SlogP: 2.39917	Reactive groups: 1

Topological Properties
Globularity: 0.0552433	Sterimol/B1: 3.13937	Sterimol/B2: 3.82737	Sterimol/B3: 6.39184
Sterimol/B4: 6.85992	Sterimol/L: 16.1369

Surface and Volume Properties
Accessible surface: 604.267	Positive charged surface: 416.479	Negative charged surface: 187.789	Volume: 305.125
Hydrophobic surface: 502.392	Hydrophilic surface: 101.875

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.