MMsINC Database Search


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MMsINC code: MMs03081031

Type: Ionized
Formula: C₁₁H₁₈F₂NO₃-

SMILES:

FC(F)(C([O-])C([NH3+])CC1CCCCC1)C(=O)[O-]

InChI:

InChI=1/C11H18F2NO3/c12-11(13,10(16)17)9(15)8(14)6-7-4-2-1-3-5-7/h7-9H,1-6,14H2,(H,16,17)/q-1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2193 kcal/mol

Physical Properties
Molecular Weight: 250.265 g/mol	logS: -3.08916	SlogP: 0.1715	Reactive groups: 0

Topological Properties
Globularity: 0.108744	Sterimol/B1: 3.27289	Sterimol/B2: 3.4497	Sterimol/B3: 3.94699
Sterimol/B4: 4.37479	Sterimol/L: 14.433

Surface and Volume Properties
Accessible surface: 445.44	Positive charged surface: 270.399	Negative charged surface: 175.041	Volume: 224.375
Hydrophobic surface: 247.434	Hydrophilic surface: 198.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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:

MMs03081030
PUBCHEM-ZINC03872160