MMsINC Database Search


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MMsINC code: MMs00631268

Type: Ionized
Formula: C₁₄H₁₁FNO₂-

SMILES:

Fc1ccc(cc1)CNc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H12FNO2/c15-12-6-4-10(5-7-12)9-16-13-3-1-2-11(8-13)14(17)18/h1-8,16H,9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1716 kcal/mol

Physical Properties
Molecular Weight: 244.245 g/mol	logS: -3.47407	SlogP: 2.0677	Reactive groups: 0

Topological Properties
Globularity: 0.074481	Sterimol/B1: 2.47226	Sterimol/B2: 3.63824	Sterimol/B3: 3.64891
Sterimol/B4: 6.58496	Sterimol/L: 15.1228

Surface and Volume Properties
Accessible surface: 468.252	Positive charged surface: 224.078	Negative charged surface: 244.173	Volume: 228.75
Hydrophobic surface: 362.486	Hydrophilic surface: 105.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00631267
CHEMBRIDGE-ZINC00529296