MMsINC Database Search


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MMsINC code: MMs00534590

Type: Neutral
Formula: C₁₆H₁₅FN₂O₃

SMILES:

Fc1ccc(NC(=O)C(=O)NCC(O)c2ccccc2)cc1

InChI:

InChI=1/C16H15FN2O3/c17-12-6-8-13(9-7-12)19-16(22)15(21)18-10-14(20)11-4-2-1-3-5-11/h1-9,14,20H,10H2,(H,18,21)(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6824 kcal/mol

Physical Properties
Molecular Weight: 302.305 g/mol	logS: -3.61988	SlogP: 1.7095	Reactive groups: 0

Topological Properties
Globularity: 0.0339381	Sterimol/B1: 3.14408	Sterimol/B2: 3.30718	Sterimol/B3: 3.72447
Sterimol/B4: 4.31791	Sterimol/L: 19.007

Surface and Volume Properties
Accessible surface: 554.175	Positive charged surface: 298.042	Negative charged surface: 256.133	Volume: 274.125
Hydrophobic surface: 420.211	Hydrophilic surface: 133.964

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.