MMsINC Database Search


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MMsINC code: MMs03072973

Type: Ionized
Formula: C₁₆H₁₁FNO₂-

SMILES:

Fc1cc2c([nH]c(-c3ccccc3)c2CC(=O)[O-])cc1

InChI:

InChI=1/C16H12FNO2/c17-11-6-7-14-12(8-11)13(9-15(19)20)16(18-14)10-4-2-1-3-5-10/h1-8,18H,9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8807 kcal/mol

Physical Properties
Molecular Weight: 268.267 g/mol	logS: -4.65626	SlogP: 2.26637	Reactive groups: 0

Topological Properties
Globularity: 0.0609255	Sterimol/B1: 2.87854	Sterimol/B2: 3.24968	Sterimol/B3: 4.06885
Sterimol/B4: 5.94374	Sterimol/L: 14.1818

Surface and Volume Properties
Accessible surface: 468.724	Positive charged surface: 220.976	Negative charged surface: 242.845	Volume: 247.375
Hydrophobic surface: 373.477	Hydrophilic surface: 95.247

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:

MMs03072972
PUBCHEM-ZINC03759852