MMsINC Database Search


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MMsINC code: MMs03175576

Type: Ionized
Formula: C₁₅H₁₁FNO₃-

SMILES:

Fc1ccc(cc1)C(=O)Nc1cccc(C)c1C(=O)[O-]

InChI:

InChI=1/C15H12FNO3/c1-9-3-2-4-12(13(9)15(19)20)17-14(18)10-5-7-11(16)8-6-10/h2-8H,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9681 kcal/mol

Physical Properties
Molecular Weight: 272.255 g/mol	logS: -4.35362	SlogP: 1.74992	Reactive groups: 0

Topological Properties
Globularity: 0.0175454	Sterimol/B1: 2.47107	Sterimol/B2: 2.84529	Sterimol/B3: 3.42242
Sterimol/B4: 5.92351	Sterimol/L: 14.9452

Surface and Volume Properties
Accessible surface: 468.71	Positive charged surface: 229.078	Negative charged surface: 239.632	Volume: 244.5
Hydrophobic surface: 373.175	Hydrophilic surface: 95.535

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03175575
PUBCHEM-ZINC04823912