MMsINC Database Search


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MMsINC code: MMs00740404

Type: Neutral
Formula: C₁₁H₁₃FN₂O₃

SMILES:

Fc1ccccc1NC(=O)C(=O)NCC(O)C

InChI:

InChI=1/C11H13FN2O3/c1-7(15)6-13-10(16)11(17)14-9-5-3-2-4-8(9)12/h2-5,7,15H,6H2,1H3,(H,13,16)(H,14,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7909 kcal/mol

Physical Properties
Molecular Weight: 240.234 g/mol	logS: -2.17919	SlogP: 0.2612	Reactive groups: 0

Topological Properties
Globularity: 0.0260107	Sterimol/B1: 2.51497	Sterimol/B2: 3.343	Sterimol/B3: 3.89463
Sterimol/B4: 4.05111	Sterimol/L: 15.8416

Surface and Volume Properties
Accessible surface: 462.938	Positive charged surface: 277.357	Negative charged surface: 185.581	Volume: 213.875
Hydrophobic surface: 302.304	Hydrophilic surface: 160.634

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.