MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03072366

Type: Neutral
Formula: C₁₇H₁₁F₂NO₂

SMILES:

Fc1cc(ccc1F)-c1nc2c(cccc2C)c(c1)C(O)=O

InChI:

InChI=1/C17H11F2NO2/c1-9-3-2-4-11-12(17(21)22)8-15(20-16(9)11)10-5-6-13(18)14(19)7-10/h2-8H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4462 kcal/mol

Physical Properties
Molecular Weight: 299.276 g/mol	logS: -5.08843	SlogP: 4.18662	Reactive groups: 0

Topological Properties
Globularity: 0.00507748	Sterimol/B1: 2.09803	Sterimol/B2: 2.15176	Sterimol/B3: 2.51188
Sterimol/B4: 9.5761	Sterimol/L: 14.4756

Surface and Volume Properties
Accessible surface: 491.463	Positive charged surface: 235.427	Negative charged surface: 245.134	Volume: 261.125
Hydrophobic surface: 386.069	Hydrophilic surface: 105.394

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules

MMs03072367
PUBCHEM-ZINC03757813