MMsINC Database Search


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MMsINC code: MMs01621589

Type: Neutral
Formula: C₁₇H₁₅FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)NNC(=O)Cc1cc2OCCOc2cc1

InChI:

InChI=1/C17H15FN2O4/c18-13-4-2-12(3-5-13)17(22)20-19-16(21)10-11-1-6-14-15(9-11)24-8-7-23-14/h1-6,9H,7-8,10H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6387 kcal/mol

Physical Properties
Molecular Weight: 330.315 g/mol	logS: -4.18945	SlogP: 1.60057	Reactive groups: 0

Topological Properties
Globularity: 0.0408864	Sterimol/B1: 2.9517	Sterimol/B2: 3.8113	Sterimol/B3: 4.62784
Sterimol/B4: 5.05317	Sterimol/L: 18.6302

Surface and Volume Properties
Accessible surface: 571.257	Positive charged surface: 346.577	Negative charged surface: 224.68	Volume: 290.5
Hydrophobic surface: 458.151	Hydrophilic surface: 113.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.