MMsINC Database Search


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MMsINC code: MMs03071615

Type: Ionized
Formula: C₁₇H₁₀ClFNO₂-

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(=O)[O-])-c1cc(ccc1)C

InChI:

InChI=1/C17H11ClFNO2/c1-9-3-2-4-10(5-9)15-8-13(17(21)22)12-6-11(18)7-14(19)16(12)20-15/h2-8H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5005 kcal/mol

Physical Properties
Molecular Weight: 314.723 g/mol	logS: -6.10164	SlogP: 3.36622	Reactive groups: 0

Topological Properties
Globularity: 0.0242784	Sterimol/B1: 2.5338	Sterimol/B2: 3.00243	Sterimol/B3: 3.27816
Sterimol/B4: 7.47931	Sterimol/L: 15.3571

Surface and Volume Properties
Accessible surface: 516.958	Positive charged surface: 208.445	Negative charged surface: 298.432	Volume: 272.375
Hydrophobic surface: 416.982	Hydrophilic surface: 99.976

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:

MMs03071614
PUBCHEM-ZINC03757061