MMsINC Database Search


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MMsINC code: MMs00054827

Type: Neutral
Formula: C₁₃H₉ClO₂

SMILES:

Clc1ccccc1-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H9ClO2/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)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)=56.0743 kcal/mol

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

Topological Properties
Globularity: 0.0385032	Sterimol/B1: 2.097	Sterimol/B2: 2.54811	Sterimol/B3: 3.76147
Sterimol/B4: 5.50359	Sterimol/L: 14.0425

Surface and Volume Properties
Accessible surface: 424.234	Positive charged surface: 195.297	Negative charged surface: 225.036	Volume: 212.75
Hydrophobic surface: 327.366	Hydrophilic surface: 96.868

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

MMs00054828
APOLLO-ZINC02574060