MMsINC Database Search


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

MMsINC code: MMs00940975

Type: Neutral
Formula: C₁₂H₁₀ClNO₂

SMILES:

Clc1ccccc1Cn1cccc1C(O)=O

InChI:

InChI=1/C12H10ClNO2/c13-10-5-2-1-4-9(10)8-14-7-3-6-11(14)12(15)16/h1-7H,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1209 kcal/mol

Physical Properties
Molecular Weight: 235.67 g/mol	logS: -2.34662	SlogP: 3.1544	Reactive groups: 0

Topological Properties
Globularity: 0.149475	Sterimol/B1: 2.49522	Sterimol/B2: 3.97705	Sterimol/B3: 5.112
Sterimol/B4: 5.81053	Sterimol/L: 12.6992

Surface and Volume Properties
Accessible surface: 418.425	Positive charged surface: 203.074	Negative charged surface: 215.351	Volume: 213.25
Hydrophobic surface: 310.509	Hydrophilic surface: 107.916

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

MMs00940976
CHEMDIV-ZINC04670206