MMsINC Database Search


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MMsINC code: MMs01751126

Type: Neutral
Formula: C₁₅H₈ClFO₃

SMILES:

Clc1cccc(F)c1\C=C/1\Oc2c(ccc(O)c2)C\1=O

InChI:

InChI=1/C15H8ClFO3/c16-11-2-1-3-12(17)10(11)7-14-15(19)9-5-4-8(18)6-13(9)20-14/h1-7,18H/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.306 kcal/mol

Physical Properties
Molecular Weight: 290.677 g/mol	logS: -5.21581	SlogP: 3.8009	Reactive groups: 1

Topological Properties
Globularity: 0.0387433	Sterimol/B1: 2.71002	Sterimol/B2: 3.01781	Sterimol/B3: 3.99523
Sterimol/B4: 4.93867	Sterimol/L: 14.6388

Surface and Volume Properties
Accessible surface: 456.551	Positive charged surface: 224.449	Negative charged surface: 232.102	Volume: 238.875
Hydrophobic surface: 386.111	Hydrophilic surface: 70.44

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.