MMsINC Database Search


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

MMsINC code: MMs00559989

Type: Neutral
Formula: C₁₀H₁₀ClNO₄

SMILES:

ClCCC(=O)Nc1cccc(C(O)=O)c1O

InChI:

InChI=1/C10H10ClNO4/c11-5-4-8(13)12-7-3-1-2-6(9(7)14)10(15)16/h1-3,14H,4-5H2,(H,12,13)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7171 kcal/mol

Physical Properties
Molecular Weight: 243.646 g/mol	logS: -1.84162	SlogP: 1.6578	Reactive groups: 1

Topological Properties
Globularity: 0.0211778	Sterimol/B1: 2.417	Sterimol/B2: 2.56096	Sterimol/B3: 3.1027
Sterimol/B4: 5.90149	Sterimol/L: 15.3899

Surface and Volume Properties
Accessible surface: 434.428	Positive charged surface: 240.185	Negative charged surface: 194.244	Volume: 204.25
Hydrophobic surface: 198.898	Hydrophilic surface: 235.53

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00559990
CHEMBLOCK-ZINC04593492