MMsINC Database Search


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MMsINC code: MMs00000532

Type: Neutral
Formula: C₁₂H₈F₂O₄

SMILES:

Fc1cc(F)ccc1OCc1oc(cc1)C(O)=O

InChI:

InChI=1/C12H8F2O4/c13-7-1-3-10(9(14)5-7)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4302 kcal/mol

Physical Properties
Molecular Weight: 254.188 g/mol	logS: -3.66701	SlogP: 3.1014	Reactive groups: 0

Topological Properties
Globularity: 0.0791095	Sterimol/B1: 2.31885	Sterimol/B2: 2.80818	Sterimol/B3: 4.14593
Sterimol/B4: 4.15607	Sterimol/L: 15.2336

Surface and Volume Properties
Accessible surface: 450.276	Positive charged surface: 216.15	Negative charged surface: 234.126	Volume: 205
Hydrophobic surface: 326.105	Hydrophilic surface: 124.171

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00000533
ACDBLOCKS-ZINC02521384