MMsINC Database Search


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MMsINC code: MMs03067346

Type: Ionized
Formula: C₁₇H₁₂ClFNO₃-

SMILES:

Clc1c2[nH]c(-c3cc(F)ccc3OC)c(c2ccc1)CC(=O)[O-]

InChI:

InChI=1/C17H13ClFNO3/c1-23-14-6-5-9(19)7-12(14)16-11(8-15(21)22)10-3-2-4-13(18)17(10)20-16/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)=58.1583 kcal/mol

Physical Properties
Molecular Weight: 332.738 g/mol	logS: -5.44093	SlogP: 2.92837	Reactive groups: 0

Topological Properties
Globularity: 0.127128	Sterimol/B1: 1.969	Sterimol/B2: 2.98928	Sterimol/B3: 5.55753
Sterimol/B4: 7.92431	Sterimol/L: 13.9531

Surface and Volume Properties
Accessible surface: 525.24	Positive charged surface: 249.217	Negative charged surface: 270.891	Volume: 287.875
Hydrophobic surface: 431.02	Hydrophilic surface: 94.22

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

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Parent related molecule:

MMs03067345
PUBCHEM-ZINC03742426