MMsINC Database Search


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MMsINC code: MMs00700139

Type: Neutral
Formula: C₁₃H₁₄F₂N₂O₃

SMILES:

Fc1c(cccc1F)CN1CCNC(=O)C1CC(O)=O

InChI:

InChI=1/C13H14F2N2O3/c14-9-3-1-2-8(12(9)15)7-17-5-4-16-13(20)10(17)6-11(18)19/h1-3,10H,4-7H2,(H,16,20)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7185 kcal/mol

Physical Properties
Molecular Weight: 284.262 g/mol	logS: -2.04546	SlogP: 1.0063	Reactive groups: 0

Topological Properties
Globularity: 0.211442	Sterimol/B1: 3.51703	Sterimol/B2: 4.42754	Sterimol/B3: 4.46859
Sterimol/B4: 4.53228	Sterimol/L: 12.4955

Surface and Volume Properties
Accessible surface: 441.638	Positive charged surface: 275.526	Negative charged surface: 166.112	Volume: 239.375
Hydrophobic surface: 289.69	Hydrophilic surface: 151.948

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.