MMsINC Database Search


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MMsINC code: MMs01216971

Type: Neutral
Formula: C₁₄H₁₇FN₂O₃

SMILES:

Fc1cc(ccc1)C(=O)\N=C(/OCCOC)\NC1CC1

InChI:

InChI=1/C14H17FN2O3/c1-19-7-8-20-14(16-12-5-6-12)17-13(18)10-3-2-4-11(15)9-10/h2-4,9,12H,5-8H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8458 kcal/mol

Physical Properties
Molecular Weight: 280.299 g/mol	logS: -3.07991	SlogP: 1.7369	Reactive groups: 0

Topological Properties
Globularity: 0.0400479	Sterimol/B1: 2.46661	Sterimol/B2: 2.55245	Sterimol/B3: 3.62771
Sterimol/B4: 8.64739	Sterimol/L: 14.9508

Surface and Volume Properties
Accessible surface: 550.836	Positive charged surface: 376.437	Negative charged surface: 174.399	Volume: 265.875
Hydrophobic surface: 454.658	Hydrophilic surface: 96.178

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.