MMsINC Database Search


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MMsINC code: MMs01935818

Type: Neutral
Formula: C₁₅H₁₇FN₂O₂

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C15H17FN2O2/c1-9-7-18(8-10(2)20-9)15(19)14-6-11-5-12(16)3-4-13(11)17-14/h3-6,9-10,17H,7-8H2,1-2H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6786 kcal/mol

Physical Properties
Molecular Weight: 276.311 g/mol	logS: -3.10872	SlogP: 2.5564	Reactive groups: 0

Topological Properties
Globularity: 0.0820293	Sterimol/B1: 1.969	Sterimol/B2: 2.87106	Sterimol/B3: 4.19513
Sterimol/B4: 7.27274	Sterimol/L: 14.3775

Surface and Volume Properties
Accessible surface: 491.077	Positive charged surface: 294.377	Negative charged surface: 191.491	Volume: 257.625
Hydrophobic surface: 392.2	Hydrophilic surface: 98.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.