MMsINC Database Search


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MMsINC code: MMs01196537

Type: Neutral
Formula: C₁₆H₁₇FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)\N=C(/OCCOC)\NCc1occc1

InChI:

InChI=1/C16H17FN2O4/c1-21-9-10-23-16(18-11-14-3-2-8-22-14)19-15(20)12-4-6-13(17)7-5-12/h2-8H,9-11H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5322 kcal/mol

Physical Properties
Molecular Weight: 320.32 g/mol	logS: -4.047	SlogP: 2.6341	Reactive groups: 0

Topological Properties
Globularity: 0.0502761	Sterimol/B1: 2.50466	Sterimol/B2: 2.70015	Sterimol/B3: 3.72469
Sterimol/B4: 11.7544	Sterimol/L: 14.6918

Surface and Volume Properties
Accessible surface: 598.775	Positive charged surface: 376.077	Negative charged surface: 222.697	Volume: 297
Hydrophobic surface: 526.528	Hydrophilic surface: 72.247

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