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MMsINC code: MMs03070707

Type: Ionized
Formula: C₁₇H₁₂ClFNO₂-

SMILES:

Clc1ccc2c([nH]c(-c3ccc(F)cc3)c2CC(=O)[O-])c1C

InChI:

InChI=1/C17H13ClFNO2/c1-9-14(18)7-6-12-13(8-15(21)22)17(20-16(9)12)10-2-4-11(19)5-3-10/h2-7,20H,8H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.333 kcal/mol

Physical Properties
Molecular Weight: 316.739 g/mol	logS: -5.55102	SlogP: 3.22819	Reactive groups: 0

Topological Properties
Globularity: 0.0647915	Sterimol/B1: 1.99795	Sterimol/B2: 2.68298	Sterimol/B3: 3.55722
Sterimol/B4: 8.68389	Sterimol/L: 15.2122

Surface and Volume Properties
Accessible surface: 503.56	Positive charged surface: 215.564	Negative charged surface: 283.699	Volume: 279.25
Hydrophobic surface: 417.192	Hydrophilic surface: 86.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03070706
PUBCHEM-ZINC03755138