MMsINC Database Search


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

MMsINC code: MMs02330355

Type: Neutral
Formula: C₁₁H₁₁Br₂NO

SMILES:

BrC1C(Br)(c2c(N(C)C1=O)cccc2)C

InChI:

InChI=1/C11H11Br2NO/c1-11(13)7-5-3-4-6-8(7)14(2)10(15)9(11)12/h3-6,9H,1-2H3/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6512 kcal/mol

Physical Properties
Molecular Weight: 333.023 g/mol	logS: -4.11765	SlogP: 3.768	Reactive groups: 1

Topological Properties
Globularity: 0.230105	Sterimol/B1: 2.03392	Sterimol/B2: 3.82227	Sterimol/B3: 6.28539
Sterimol/B4: 6.35044	Sterimol/L: 10.0163

Surface and Volume Properties
Accessible surface: 416.898	Positive charged surface: 182.471	Negative charged surface: 234.427	Volume: 231
Hydrophobic surface: 242.69	Hydrophilic surface: 174.208

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.