MMsINC Database Search


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

MMsINC code: MMs02658098

Type: Neutral
Formula: C₁₂H₁₁Cl₂NO

SMILES:

ClCC1=CC(=O)N(c2c1ccc(c2)CCl)C

InChI:

InChI=1/C12H11Cl2NO/c1-15-11-4-8(6-13)2-3-10(11)9(7-14)5-12(15)16/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9282 kcal/mol

Physical Properties
Molecular Weight: 256.132 g/mol	logS: -3.62291	SlogP: 3.2904	Reactive groups: 1

Topological Properties
Globularity: 0.0399041	Sterimol/B1: 2.23487	Sterimol/B2: 2.5152	Sterimol/B3: 3.64671
Sterimol/B4: 7.31692	Sterimol/L: 12.999

Surface and Volume Properties
Accessible surface: 434.95	Positive charged surface: 214.914	Negative charged surface: 220.036	Volume: 224.375
Hydrophobic surface: 242.387	Hydrophilic surface: 192.563

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.