MMsINC Database Search


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

MMsINC code: MMs00611309

Type: Neutral
Formula: C₁₂H₁₁Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)NC1CC1

InChI:

InChI=1/C12H11Cl2NO/c13-10-5-1-8(7-11(10)14)2-6-12(16)15-9-3-4-9/h1-2,5-7,9H,3-4H2,(H,15,16)/b6-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3146 kcal/mol

Physical Properties
Molecular Weight: 256.132 g/mol	logS: -4.05779	SlogP: 3.2852	Reactive groups: 0

Topological Properties
Globularity: 0.0193058	Sterimol/B1: 2.55276	Sterimol/B2: 2.71595	Sterimol/B3: 2.93293
Sterimol/B4: 6.50741	Sterimol/L: 15.8343

Surface and Volume Properties
Accessible surface: 475.732	Positive charged surface: 207.909	Negative charged surface: 267.823	Volume: 230.125
Hydrophobic surface: 382.692	Hydrophilic surface: 93.04

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