MMsINC Database Search


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MMsINC code: MMs01197443

Type: Neutral
Formula: C₁₄H₁₇FN₂O₃

SMILES:

Fc1cc(ccc1)C(=O)\N=C(/OCCOC)\NCC=C

InChI:

InChI=1/C14H17FN2O3/c1-3-7-16-14(20-9-8-19-2)17-13(18)11-5-4-6-12(15)10-11/h3-6,10H,1,7-9H2,2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3348 kcal/mol

Physical Properties
Molecular Weight: 280.299 g/mol	logS: -3.02376	SlogP: 1.7605	Reactive groups: 0

Topological Properties
Globularity: 0.0346983	Sterimol/B1: 2.44091	Sterimol/B2: 2.56387	Sterimol/B3: 3.5731
Sterimol/B4: 10.067	Sterimol/L: 14.9288

Surface and Volume Properties
Accessible surface: 557.121	Positive charged surface: 373.264	Negative charged surface: 183.857	Volume: 267.75
Hydrophobic surface: 442.692	Hydrophilic surface: 114.429

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.