MMsINC Database Search


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MMsINC code: MMs03786010

Type: Ionized
Formula: C₁₈H₁₅FNO₂-

SMILES:

Fc1ccc(cc1)C(CC(=O)[O-])c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H16FNO2/c1-20-11-16(14-4-2-3-5-17(14)20)15(10-18(21)22)12-6-8-13(19)9-7-12/h2-9,11,15H,10H2,1H3,(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5829 kcal/mol

Physical Properties
Molecular Weight: 296.321 g/mol	logS: -3.67947	SlogP: 2.9485	Reactive groups: 0

Topological Properties
Globularity: 0.319146	Sterimol/B1: 2.17243	Sterimol/B2: 3.9796	Sterimol/B3: 5.8828
Sterimol/B4: 7.65384	Sterimol/L: 12.7214

Surface and Volume Properties
Accessible surface: 516.337	Positive charged surface: 275.177	Negative charged surface: 238.906	Volume: 283
Hydrophobic surface: 420.241	Hydrophilic surface: 96.096

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03786009
PUBCHEM-ZINC06534026