MMsINC Database Search


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MMsINC code: MMs00035030

Type: Neutral
Formula: C₁₃H₁₅FN₂O₃

SMILES:

Fc1cc(ccc1)C(=O)N1CC(NCC1)C(OC)=O

InChI:

InChI=1/C13H15FN2O3/c1-19-13(18)11-8-16(6-5-15-11)12(17)9-3-2-4-10(14)7-9/h2-4,7,11,15H,5-6,8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9107 kcal/mol

Physical Properties
Molecular Weight: 266.272 g/mol	logS: -2.04395	SlogP: 0.4127	Reactive groups: 0

Topological Properties
Globularity: 0.124062	Sterimol/B1: 2.30157	Sterimol/B2: 2.76366	Sterimol/B3: 3.75346
Sterimol/B4: 8.71739	Sterimol/L: 11.5362

Surface and Volume Properties
Accessible surface: 478.128	Positive charged surface: 319.342	Negative charged surface: 158.786	Volume: 241.5
Hydrophobic surface: 384.368	Hydrophilic surface: 93.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.