MMsINC Database Search


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MMsINC code: MMs03881184

Type: Ionized
Formula: C₁₃H₇ClFO₃-

SMILES:

Clc1ccc(cc1F)-c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C13H8ClFO3/c14-10-3-1-8(6-11(10)15)7-2-4-12(16)9(5-7)13(17)18/h1-6,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5758 kcal/mol

Physical Properties
Molecular Weight: 265.647 g/mol	logS: -4.70843	SlogP: 2.2152	Reactive groups: 0

Topological Properties
Globularity: 0.0535349	Sterimol/B1: 2.2863	Sterimol/B2: 2.63428	Sterimol/B3: 3.34016
Sterimol/B4: 6.11187	Sterimol/L: 14.2844

Surface and Volume Properties
Accessible surface: 435.611	Positive charged surface: 157.624	Negative charged surface: 273.246	Volume: 217.75
Hydrophobic surface: 322.026	Hydrophilic surface: 113.585

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:

MMs03881183
PUBCHEM-ZINC06862960