MMsINC Database Search


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MMsINC code: MMs01330436

Type: Neutral
Formula: C₁₈H₁₆F₂N₂O₄

SMILES:

Fc1cccc(F)c1C(OC(C(=O)Nc1ccc(NC(=O)C)cc1)C)=O

InChI:

InChI=1/C18H16F2N2O4/c1-10(26-18(25)16-14(19)4-3-5-15(16)20)17(24)22-13-8-6-12(7-9-13)21-11(2)23/h3-10H,1-2H3,(H,21,23)(H,22,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9672 kcal/mol

Physical Properties
Molecular Weight: 362.332 g/mol	logS: -4.88966	SlogP: 3.1072	Reactive groups: 0

Topological Properties
Globularity: 0.0353361	Sterimol/B1: 2.16591	Sterimol/B2: 3.18096	Sterimol/B3: 3.81423
Sterimol/B4: 7.30014	Sterimol/L: 19.6166

Surface and Volume Properties
Accessible surface: 621.722	Positive charged surface: 329.663	Negative charged surface: 292.059	Volume: 315
Hydrophobic surface: 481.182	Hydrophilic surface: 140.54

Pharmacophoric Properties
Hydrogen bond donors: 2	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.