MMsINC Database Search


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MMsINC code: MMs02898696

Type: Ionized
Formula: C₁₅H₁₁FNO₂-

SMILES:

Fc1ccc(cc1)\C=N\c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C15H12FNO2/c16-13-5-1-12(2-6-13)10-17-14-7-3-11(4-8-14)9-15(18)19/h1-8,10H,9H2,(H,18,19)/p-1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8935 kcal/mol

Physical Properties
Molecular Weight: 256.256 g/mol	logS: -3.89592	SlogP: 1.86867	Reactive groups: 0

Topological Properties
Globularity: 0.0581138	Sterimol/B1: 2.43093	Sterimol/B2: 3.6279	Sterimol/B3: 3.92755
Sterimol/B4: 4.84513	Sterimol/L: 16.35

Surface and Volume Properties
Accessible surface: 492.632	Positive charged surface: 242.897	Negative charged surface: 249.735	Volume: 240
Hydrophobic surface: 390.781	Hydrophilic surface: 101.851

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:

MMs02898695
PUBCHEM-ZINC02546384