MMsINC Database Search


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MMsINC code: MMs02634726

Type: Ionized
Formula: C₁₈H₁₃FNO₂-

SMILES:

Fc1ccc(cc1)-c1nc2c(cc(cc2)CC)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H14FNO2/c1-2-11-3-8-16-14(9-11)15(18(21)22)10-17(20-16)12-4-6-13(19)7-5-12/h3-10H,2H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1784 kcal/mol

Physical Properties
Molecular Weight: 294.305 g/mol	logS: -5.88257	SlogP: 2.96677	Reactive groups: 0

Topological Properties
Globularity: 0.0296217	Sterimol/B1: 2.15474	Sterimol/B2: 3.57522	Sterimol/B3: 3.772
Sterimol/B4: 6.08839	Sterimol/L: 16.6484

Surface and Volume Properties
Accessible surface: 522.938	Positive charged surface: 255.331	Negative charged surface: 257.768	Volume: 276.625
Hydrophobic surface: 400.283	Hydrophilic surface: 122.655

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:

MMs02634725
PUBCHEM-ZINC00132783