MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00055434

Type: Neutral
Formula: C₁₃H₉ClO₂

SMILES:

Clc1cc(ccc1)-c1ccccc1C(O)=O

InChI:

InChI=1/C13H9ClO2/c14-10-5-3-4-9(8-10)11-6-1-2-7-12(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)=60.9582 kcal/mol

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

Topological Properties
Globularity: 0.0991464	Sterimol/B1: 2.441	Sterimol/B2: 2.71113	Sterimol/B3: 4.18828
Sterimol/B4: 7.0068	Sterimol/L: 12.115

Surface and Volume Properties
Accessible surface: 422.757	Positive charged surface: 200.974	Negative charged surface: 219.272	Volume: 209.25
Hydrophobic surface: 345.799	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00055435
APOLLO-ZINC02581032