MMsINC Database Search


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MMsINC code: MMs00055436

Type: Neutral
Formula: C₁₃H₉ClO₂

SMILES:

Clc1ccc(cc1)-c1ccccc1C(O)=O

InChI:

InChI=1/C13H9ClO2/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(15)16/h1-8H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4417 kcal/mol

Physical Properties
Molecular Weight: 232.666 g/mol	logS: -4.51495	SlogP: 3.7052	Reactive groups: 0

Topological Properties
Globularity: 0.0891793	Sterimol/B1: 2.43511	Sterimol/B2: 2.73049	Sterimol/B3: 3.31987
Sterimol/B4: 7.00056	Sterimol/L: 13.3468

Surface and Volume Properties
Accessible surface: 422.094	Positive charged surface: 200.366	Negative charged surface: 218.934	Volume: 211.125
Hydrophobic surface: 345.136	Hydrophilic surface: 76.958

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

MMs00055437
APOLLO-ZINC02581034