MMsINC Database Search


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

MMsINC code: MMs02333661

Type: Neutral
Formula: C₁₀H₁₀ClNO₄

SMILES:

Clc1cc(NC(C(O)=O)C)c(cc1)C(O)=O

InChI:

InChI=1/C10H10ClNO4/c1-5(9(13)14)12-8-4-6(11)2-3-7(8)10(15)16/h2-5,12H,1H3,(H,13,14)(H,15,16)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9535 kcal/mol

Physical Properties
Molecular Weight: 243.646 g/mol	logS: -2.20808	SlogP: 1.9232	Reactive groups: 0

Topological Properties
Globularity: 0.0770335	Sterimol/B1: 2.23956	Sterimol/B2: 3.805	Sterimol/B3: 5.05836
Sterimol/B4: 5.90318	Sterimol/L: 11.6222

Surface and Volume Properties
Accessible surface: 417.749	Positive charged surface: 207.948	Negative charged surface: 209.801	Volume: 204.5
Hydrophobic surface: 219.348	Hydrophilic surface: 198.401

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02333662
NCID-ZINC01705012