MMsINC Database Search


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MMsINC code: MMs02257620

Type: Neutral
Formula: C₁₁H₁₃FN₂O₃

SMILES:

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

InChI:

InChI=1/C11H13FN2O3/c12-8-3-1-7(2-4-8)5-9(11(16)17)14-10(15)6-13/h1-4,9H,5-6,13H2,(H,14,15)(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2146 kcal/mol

Physical Properties
Molecular Weight: 240.234 g/mol	logS: -1.57466	SlogP: -0.10373	Reactive groups: 0

Topological Properties
Globularity: 0.166039	Sterimol/B1: 2.33191	Sterimol/B2: 3.77115	Sterimol/B3: 4.49487
Sterimol/B4: 6.48683	Sterimol/L: 11.4426

Surface and Volume Properties
Accessible surface: 445.283	Positive charged surface: 266.609	Negative charged surface: 178.674	Volume: 215.25
Hydrophobic surface: 257.836	Hydrophilic surface: 187.447

Pharmacophoric Properties
Hydrogen bond donors: 4	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.