MMsINC Database Search


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

MMsINC code: MMs01664919

Type: Tautomer
Formula: C₁₇H₁₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1\C=C(\CC(O)=O)/c1oc2c(n1)cccc2

InChI:

InChI=1/C17H11Cl2NO3/c18-12-6-5-10(13(19)9-12)7-11(8-16(21)22)17-20-14-3-1-2-4-15(14)23-17/h1-7,9H,8H2,(H,21,22)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6542 kcal/mol

Physical Properties
Molecular Weight: 348.185 g/mol	logS: -5.44992	SlogP: 5.1499	Reactive groups: 0

Topological Properties
Globularity: 0.0333998	Sterimol/B1: 2.65498	Sterimol/B2: 3.58609	Sterimol/B3: 4.36006
Sterimol/B4: 6.48309	Sterimol/L: 17.1969

Surface and Volume Properties
Accessible surface: 561.047	Positive charged surface: 245.677	Negative charged surface: 315.371	Volume: 292.75
Hydrophobic surface: 446.705	Hydrophilic surface: 114.342

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs01664918
ENAMINE-ZINC06508343