MMsINC Database Search


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MMsINC code: MMs00337806

Type: Neutral
Formula: C₁₇H₂₁FN₂O₄

SMILES:

Fc1ccc(cc1)C1N(CCCNCCO)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C17H21FN2O4/c1-11(22)14-15(12-3-5-13(18)6-4-12)20(17(24)16(14)23)9-2-7-19-8-10-21/h3-6,15,19,21,23H,2,7-10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8387 kcal/mol

Physical Properties
Molecular Weight: 336.363 g/mol	logS: -2.16321	SlogP: 1.1776	Reactive groups: 1

Topological Properties
Globularity: 0.141525	Sterimol/B1: 2.17645	Sterimol/B2: 5.00405	Sterimol/B3: 6.37301
Sterimol/B4: 6.45402	Sterimol/L: 15.3284

Surface and Volume Properties
Accessible surface: 587.734	Positive charged surface: 386.263	Negative charged surface: 201.471	Volume: 310.375
Hydrophobic surface: 404.667	Hydrophilic surface: 183.067

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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