MMsINC Database Search


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MMsINC code: MMs02087761

Type: Neutral
Formula: C₁₅H₁₈F₂N₂O₃

SMILES:

Fc1cc(F)ccc1NC(=O)CC(N1CCCCC1)C(O)=O

InChI:

InChI=1/C15H18F2N2O3/c16-10-4-5-12(11(17)8-10)18-14(20)9-13(15(21)22)19-6-2-1-3-7-19/h4-5,8,13H,1-3,6-7,9H2,(H,18,20)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4816 kcal/mol

Physical Properties
Molecular Weight: 312.316 g/mol	logS: -2.70673	SlogP: 2.2325	Reactive groups: 0

Topological Properties
Globularity: 0.147437	Sterimol/B1: 2.81314	Sterimol/B2: 2.89664	Sterimol/B3: 4.55453
Sterimol/B4: 7.07413	Sterimol/L: 13.968

Surface and Volume Properties
Accessible surface: 515.574	Positive charged surface: 323.44	Negative charged surface: 192.134	Volume: 275.875
Hydrophobic surface: 415.455	Hydrophilic surface: 100.119

Pharmacophoric Properties
Hydrogen bond donors: 3	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.