MMsINC Database Search


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MMsINC code: MMs00349331

Type: Neutral
Formula: C₁₆H₁₉FN₂O₄

SMILES:

Fc1ccccc1C1N(CCNCCO)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C16H19FN2O4/c1-10(21)13-14(11-4-2-3-5-12(11)17)19(16(23)15(13)22)8-6-18-7-9-20/h2-5,14,18,20,22H,6-9H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4877 kcal/mol

Physical Properties
Molecular Weight: 322.336 g/mol	logS: -1.96144	SlogP: 0.7875	Reactive groups: 1

Topological Properties
Globularity: 0.157605	Sterimol/B1: 2.20454	Sterimol/B2: 4.87464	Sterimol/B3: 6.26985
Sterimol/B4: 6.31894	Sterimol/L: 14.3519

Surface and Volume Properties
Accessible surface: 548.667	Positive charged surface: 357.371	Negative charged surface: 191.296	Volume: 293
Hydrophobic surface: 367.382	Hydrophilic surface: 181.285

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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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