MMsINC Database Search


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MMsINC code: MMs03020795

Type: Neutral
Formula: C₁₃H₁₅FN₂O₃

SMILES:

Fc1ccc(cc1)C1OC(=O)N(C1)C(=O)NCCC

InChI:

InChI=1/C13H15FN2O3/c1-2-7-15-12(17)16-8-11(19-13(16)18)9-3-5-10(14)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1669 kcal/mol

Physical Properties
Molecular Weight: 266.272 g/mol	logS: -2.70317	SlogP: 2.5341	Reactive groups: 0

Topological Properties
Globularity: 0.0937346	Sterimol/B1: 2.6282	Sterimol/B2: 3.9042	Sterimol/B3: 3.96414
Sterimol/B4: 6.48421	Sterimol/L: 14.8421

Surface and Volume Properties
Accessible surface: 494.303	Positive charged surface: 296.18	Negative charged surface: 198.123	Volume: 241.125
Hydrophobic surface: 364.98	Hydrophilic surface: 129.323

Pharmacophoric Properties
Hydrogen bond donors: 1	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.