MMsINC Database Search


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

MMsINC code: MMs02740403

Type: Ionized
Formula: C₁₇H₁₁FNO₂-

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(C(=O)[O-])c1C

InChI:

InChI=1/C17H12FNO2/c1-10-15(17(20)21)13-4-2-3-5-14(13)19-16(10)11-6-8-12(18)9-7-11/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5802 kcal/mol

Physical Properties
Molecular Weight: 280.278 g/mol	logS: -5.0539	SlogP: 2.71282	Reactive groups: 0

Topological Properties
Globularity: 0.0736869	Sterimol/B1: 2.81284	Sterimol/B2: 2.96523	Sterimol/B3: 3.73623
Sterimol/B4: 7.12623	Sterimol/L: 14.4825

Surface and Volume Properties
Accessible surface: 486.391	Positive charged surface: 218.865	Negative charged surface: 261.349	Volume: 257.25
Hydrophobic surface: 398.787	Hydrophilic surface: 87.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02740402
PUBCHEM-ZINC00874142