MMsINC Database Search


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MMsINC code: MMs01198557

Type: Ionized
Formula: C₁₇H₁₃FNO₂-

SMILES:

Fc1cc(ccc1)C(CC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14FNO2/c18-12-5-3-4-11(8-12)14(9-17(20)21)15-10-19-16-7-2-1-6-13(15)16/h1-8,10,14,19H,9H2,(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8366 kcal/mol

Physical Properties
Molecular Weight: 282.294 g/mol	logS: -3.78546	SlogP: 2.5789	Reactive groups: 0

Topological Properties
Globularity: 0.249062	Sterimol/B1: 2.59242	Sterimol/B2: 4.51404	Sterimol/B3: 5.3369
Sterimol/B4: 5.88497	Sterimol/L: 13.2034

Surface and Volume Properties
Accessible surface: 492.114	Positive charged surface: 240.254	Negative charged surface: 249.362	Volume: 265
Hydrophobic surface: 364.957	Hydrophilic surface: 127.157

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01198556
COMGENEX-ZINC06739682