MMsINC Database Search


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

MMsINC code: MMs02288720

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(C(O)C)C(O)=O

InChI:

InChI=1/C12H13Cl2NO5/c1-6(16)11(12(18)19)15-10(17)5-20-9-3-2-7(13)4-8(9)14/h2-4,6,11,16H,5H2,1H3,(H,15,17)(H,18,19)/t6-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0367 kcal/mol

Physical Properties
Molecular Weight: 322.144 g/mol	logS: -3.19692	SlogP: 1.3224	Reactive groups: 0

Topological Properties
Globularity: 0.0606532	Sterimol/B1: 2.26486	Sterimol/B2: 2.55752	Sterimol/B3: 4.60226
Sterimol/B4: 6.25347	Sterimol/L: 15.8665

Surface and Volume Properties
Accessible surface: 537.244	Positive charged surface: 255.926	Negative charged surface: 281.318	Volume: 262.75
Hydrophobic surface: 349.771	Hydrophilic surface: 187.473

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02288721
NCID-ZINC01648586