MMsINC Database Search


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MMsINC code: MMs02122710

Type: Ionized
Formula: C₁₅H₁₁FNO₃-

SMILES:

Fc1ccccc1C(=O)Nc1cc(ccc1C(=O)[O-])C

InChI:

InChI=1/C15H12FNO3/c1-9-6-7-11(15(19)20)13(8-9)17-14(18)10-4-2-3-5-12(10)16/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)=41.0014 kcal/mol

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

Topological Properties
Globularity: 0.02997	Sterimol/B1: 2.21625	Sterimol/B2: 2.59282	Sterimol/B3: 2.97608
Sterimol/B4: 7.60977	Sterimol/L: 14.5171

Surface and Volume Properties
Accessible surface: 473.96	Positive charged surface: 232.754	Negative charged surface: 241.206	Volume: 244.75
Hydrophobic surface: 369.595	Hydrophilic surface: 104.365

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:

MMs02122709
KEYORGANICS-ZINC04104972