MMsINC Database Search


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

MMsINC code: MMs02102986

Type: Neutral
Formula: C₁₀H₉Cl₂NO

SMILES:

Clc1cc(N2CCCC2=O)cc(Cl)c1

InChI:

InChI=1/C10H9Cl2NO/c11-7-4-8(12)6-9(5-7)13-3-1-2-10(13)14/h4-6H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.287 kcal/mol

Physical Properties
Molecular Weight: 230.094 g/mol	logS: -3.18209	SlogP: 3.1202	Reactive groups: 0

Topological Properties
Globularity: 0.0359379	Sterimol/B1: 2.57196	Sterimol/B2: 2.97942	Sterimol/B3: 3.59163
Sterimol/B4: 5.88865	Sterimol/L: 11.2514

Surface and Volume Properties
Accessible surface: 407.376	Positive charged surface: 181.627	Negative charged surface: 225.749	Volume: 193.5
Hydrophobic surface: 370.287	Hydrophilic surface: 37.089

Pharmacophoric Properties
Hydrogen bond donors: 0	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.