MMsINC Database Search


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

MMsINC code: MMs03068331

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₂

SMILES:

Clc1ccccc1-c1[nH]c2c(c1CC(O)=O)c(Cl)ccc2C

InChI:

InChI=1/C17H13Cl2NO2/c1-9-6-7-13(19)15-11(8-14(21)22)17(20-16(9)15)10-4-2-3-5-12(10)18/h2-7,20H,8H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4073 kcal/mol

Physical Properties
Molecular Weight: 334.202 g/mol	logS: -5.72988	SlogP: 5.07719	Reactive groups: 0

Topological Properties
Globularity: 0.122658	Sterimol/B1: 2.08807	Sterimol/B2: 3.34228	Sterimol/B3: 5.02396
Sterimol/B4: 8.24122	Sterimol/L: 13.7715

Surface and Volume Properties
Accessible surface: 526.237	Positive charged surface: 247.911	Negative charged surface: 276.323	Volume: 291.625
Hydrophobic surface: 433.336	Hydrophilic surface: 92.901

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03068332
PUBCHEM-ZINC03746249