MMsINC Database Search


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MMsINC code: MMs02639051

Type: Ionized
Formula: C₁₆H₁₉FNO₃-

SMILES:

Fc1ccc(cc1)C(NC(=O)C1CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C16H20FNO3/c17-13-8-6-11(7-9-13)14(10-15(19)20)18-16(21)12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,18,21)(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4522 kcal/mol

Physical Properties
Molecular Weight: 292.33 g/mol	logS: -3.81872	SlogP: 1.7988	Reactive groups: 0

Topological Properties
Globularity: 0.0930278	Sterimol/B1: 2.3936	Sterimol/B2: 3.8213	Sterimol/B3: 4.69936
Sterimol/B4: 6.13001	Sterimol/L: 13.6112

Surface and Volume Properties
Accessible surface: 531.763	Positive charged surface: 315.667	Negative charged surface: 216.096	Volume: 278.625
Hydrophobic surface: 413.653	Hydrophilic surface: 118.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02639050
PUBCHEM-ZINC00203425