MMsINC Database Search


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MMsINC code: MMs00623056

Type: Ionized
Formula: C₁₄H₁₄F₂NO₃-

SMILES:

Fc1cc(F)ccc1NC(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C14H15F2NO3/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(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)=14.373 kcal/mol

Physical Properties
Molecular Weight: 282.266 g/mol	logS: -3.529	SlogP: 1.4596	Reactive groups: 0

Topological Properties
Globularity: 0.0477259	Sterimol/B1: 2.51218	Sterimol/B2: 2.69489	Sterimol/B3: 3.59707
Sterimol/B4: 6.21833	Sterimol/L: 14.8431

Surface and Volume Properties
Accessible surface: 466.551	Positive charged surface: 264.73	Negative charged surface: 201.821	Volume: 244.25
Hydrophobic surface: 378.614	Hydrophilic surface: 87.937

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:

MMs00623055
CHEMBRIDGE-ZINC00461468