MMsINC Database Search


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MMsINC code: MMs00104144

Type: Ionized
Formula: C₁₆H₁₉FNO₃-

SMILES:

Fc1ccc(cc1)CCNC(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C16H20FNO3/c17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(20)21/h5-8,13-14H,1-4,9-10H2,(H,18,19)(H,20,21)/p-1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.369 kcal/mol

Physical Properties
Molecular Weight: 292.33 g/mol	logS: -3.23953	SlogP: 1.04067	Reactive groups: 0

Topological Properties
Globularity: 0.0455462	Sterimol/B1: 2.68878	Sterimol/B2: 2.73296	Sterimol/B3: 3.66642
Sterimol/B4: 6.13093	Sterimol/L: 16.9306

Surface and Volume Properties
Accessible surface: 531.853	Positive charged surface: 327.515	Negative charged surface: 204.338	Volume: 276.375
Hydrophobic surface: 437.799	Hydrophilic surface: 94.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00104143
ASINEX-ZINC00269468