MMsINC Database Search


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

MMsINC code: MMs03938108

Type: Neutral
Formula: C₁₂H₁₁Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)C(=O)\C=C/NCC(OC)=O

InChI:

InChI=1/C12H11Cl2NO3/c1-18-12(17)7-15-5-4-11(16)8-2-3-9(13)10(14)6-8/h2-6,15H,7H2,1H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8724 kcal/mol

Physical Properties
Molecular Weight: 288.13 g/mol	logS: -3.60605	SlogP: 2.4524	Reactive groups: 1

Topological Properties
Globularity: 0.00592951	Sterimol/B1: 2.37503	Sterimol/B2: 2.37557	Sterimol/B3: 4.65512
Sterimol/B4: 4.80542	Sterimol/L: 18.0616

Surface and Volume Properties
Accessible surface: 516.108	Positive charged surface: 254.351	Negative charged surface: 261.757	Volume: 247.75
Hydrophobic surface: 411.292	Hydrophilic surface: 104.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03938109
SPECS-ZINC04284998