MMsINC Database Search


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

MMsINC code: MMs00087837

Type: Neutral
Formula: C₁₂H₁₂ClNO₄

SMILES:

Clc1cc(N2CC(CC2=O)C(O)=O)ccc1OC

InChI:

InChI=1/C12H12ClNO4/c1-18-10-3-2-8(5-9(10)13)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,16,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.776 kcal/mol

Physical Properties
Molecular Weight: 269.684 g/mol	logS: -2.04873	SlogP: 1.7861	Reactive groups: 0

Topological Properties
Globularity: 0.0247016	Sterimol/B1: 2.76714	Sterimol/B2: 2.79043	Sterimol/B3: 3.06177
Sterimol/B4: 6.01982	Sterimol/L: 15.3179

Surface and Volume Properties
Accessible surface: 465.279	Positive charged surface: 271.474	Negative charged surface: 193.805	Volume: 231
Hydrophobic surface: 329.142	Hydrophilic surface: 136.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00087838
ASINEX-ZINC00187000