MMsINC Database Search


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MMsINC code: MMs02939564

Type: Neutral
Formula: C₁₂H₁₅FN₂O₃

SMILES:

Fc1cc(NC(=O)C(=O)NC(CC)CO)ccc1

InChI:

InChI=1/C12H15FN2O3/c1-2-9(7-16)14-11(17)12(18)15-10-5-3-4-8(13)6-10/h3-6,9,16H,2,7H2,1H3,(H,14,17)(H,15,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6485 kcal/mol

Physical Properties
Molecular Weight: 254.261 g/mol	logS: -2.38096	SlogP: 0.6513	Reactive groups: 0

Topological Properties
Globularity: 0.0890701	Sterimol/B1: 2.11046	Sterimol/B2: 2.70575	Sterimol/B3: 4.6261
Sterimol/B4: 6.42292	Sterimol/L: 14.6941

Surface and Volume Properties
Accessible surface: 484.01	Positive charged surface: 297.803	Negative charged surface: 186.207	Volume: 232.625
Hydrophobic surface: 332.602	Hydrophilic surface: 151.408

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.