MMsINC Database Search


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MMsINC code: MMs01751530

Type: Neutral
Formula: C₁₅H₉ClO₃

SMILES:

Clc1cc(ccc1)\C=C\1/Oc2c(ccc(O)c2)C/1=O

InChI:

InChI=1/C15H9ClO3/c16-10-3-1-2-9(6-10)7-14-15(18)12-5-4-11(17)8-13(12)19-14/h1-8,17H/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2862 kcal/mol

Physical Properties
Molecular Weight: 272.687 g/mol	logS: -4.92083	SlogP: 3.6618	Reactive groups: 1

Topological Properties
Globularity: 0.00263938	Sterimol/B1: 2.15033	Sterimol/B2: 2.39031	Sterimol/B3: 2.53758
Sterimol/B4: 6.72703	Sterimol/L: 15.5138

Surface and Volume Properties
Accessible surface: 475.941	Positive charged surface: 218.47	Negative charged surface: 257.471	Volume: 237.75
Hydrophobic surface: 378.292	Hydrophilic surface: 97.649

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.