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MMsINC code: MMs03071624

Type: Neutral
Formula: C₁₇H₁₁ClFNO₃

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(O)=O)-c1ccccc1OC

InChI:

InChI=1/C17H11ClFNO3/c1-23-15-5-3-2-4-10(15)14-8-12(17(21)22)11-6-9(18)7-13(19)16(11)20-14/h2-8H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9506 kcal/mol

Physical Properties
Molecular Weight: 331.73 g/mol	logS: -5.41765	SlogP: 4.4011	Reactive groups: 0

Topological Properties
Globularity: 0.00459112	Sterimol/B1: 2.3726	Sterimol/B2: 2.3774	Sterimol/B3: 2.44005
Sterimol/B4: 8.55141	Sterimol/L: 14.9904

Surface and Volume Properties
Accessible surface: 516.8	Positive charged surface: 262.949	Negative charged surface: 242.78	Volume: 282.625
Hydrophobic surface: 410.69	Hydrophilic surface: 106.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03071625
PUBCHEM-ZINC03757071