MMsINC Database Search


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MMsINC code: MMs00766212

Type: Ionized
Formula: C₁₄H₁₂F₂NO₃-

SMILES:

Fc1cc(NC(=O)C2CC=CCC2C(=O)[O-])ccc1F

InChI:

InChI=1/C14H13F2NO3/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)/p-1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.90303 kcal/mol

Physical Properties
Molecular Weight: 280.25 g/mol	logS: -2.36468	SlogP: 1.2356	Reactive groups: 0

Topological Properties
Globularity: 0.100585	Sterimol/B1: 3.30559	Sterimol/B2: 3.93393	Sterimol/B3: 4.08804
Sterimol/B4: 5.21458	Sterimol/L: 13.12

Surface and Volume Properties
Accessible surface: 462.089	Positive charged surface: 238.041	Negative charged surface: 224.048	Volume: 239.25
Hydrophobic surface: 346.893	Hydrophilic surface: 115.196

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

search links for this molecule:

Parent related molecule:

MMs00766211
CHEMBRIDGE-ZINC04197668