MMsINC Database Search


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MMsINC code: MMs02257604

Type: Neutral
Formula: C₁₂H₁₅FN₂O₃

SMILES:

Fc1ccc(cc1)CC(NC(=O)CN)C(OC)=O

InChI:

InChI=1/C12H15FN2O3/c1-18-12(17)10(15-11(16)7-14)6-8-2-4-9(13)5-3-8/h2-5,10H,6-7,14H2,1H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7417 kcal/mol

Physical Properties
Molecular Weight: 254.261 g/mol	logS: -1.98699	SlogP: -0.01533	Reactive groups: 0

Topological Properties
Globularity: 0.139526	Sterimol/B1: 2.45263	Sterimol/B2: 3.26727	Sterimol/B3: 3.56937
Sterimol/B4: 8.54349	Sterimol/L: 13.2521

Surface and Volume Properties
Accessible surface: 485.527	Positive charged surface: 323.626	Negative charged surface: 161.902	Volume: 236.25
Hydrophobic surface: 353.405	Hydrophilic surface: 132.122

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02257605
NCID-ZINC01605387