MMsINC Database Search


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MMsINC code: MMs03752051

Type: Neutral
Formula: C₁₁H₆ClFO₃

SMILES:

Clc1ccc(cc1F)-c1oc(cc1)C(O)=O

InChI:

InChI=1/C11H6ClFO3/c12-7-2-1-6(5-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5175 kcal/mol

Physical Properties
Molecular Weight: 240.617 g/mol	logS: -4.5303	SlogP: 3.4373	Reactive groups: 0

Topological Properties
Globularity: 2.45676e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09829	Sterimol/B3: 2.7975
Sterimol/B4: 5.31224	Sterimol/L: 14.1444

Surface and Volume Properties
Accessible surface: 416.791	Positive charged surface: 172.111	Negative charged surface: 244.68	Volume: 195.875
Hydrophobic surface: 307.581	Hydrophilic surface: 109.21

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03752052
PUBCHEM-ZINC06471205