MMsINC Database Search


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

MMsINC code: MMs02846293

Type: Neutral
Formula: C₁₁H₁₁Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NCCO

InChI:

InChI=1/C11H11Cl2NO2/c12-9-3-1-8(10(13)7-9)2-4-11(16)14-5-6-15/h1-4,7,15H,5-6H2,(H,14,16)/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3003 kcal/mol

Physical Properties
Molecular Weight: 260.12 g/mol	logS: -3.30287	SlogP: 2.1151	Reactive groups: 0

Topological Properties
Globularity: 0.0129277	Sterimol/B1: 2.4791	Sterimol/B2: 2.55828	Sterimol/B3: 2.83636
Sterimol/B4: 6.53329	Sterimol/L: 15.8643

Surface and Volume Properties
Accessible surface: 470.678	Positive charged surface: 224.718	Negative charged surface: 245.959	Volume: 224.5
Hydrophobic surface: 372.012	Hydrophilic surface: 98.666

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.