MMsINC Database Search


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MMsINC code: MMs03281453

Type: Neutral
Formula: C₁₁H₁₁BrClNO₂

SMILES:

Brc1cc(Cl)ccc1OCC(=O)NCC=C

InChI:

InChI=1/C11H11BrClNO2/c1-2-5-14-11(15)7-16-10-4-3-8(13)6-9(10)12/h2-4,6H,1,5,7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0951 kcal/mol

Physical Properties
Molecular Weight: 304.571 g/mol	logS: -3.92874	SlogP: 2.7835	Reactive groups: 0

Topological Properties
Globularity: 0.0180316	Sterimol/B1: 2.2493	Sterimol/B2: 3.22286	Sterimol/B3: 3.59711
Sterimol/B4: 5.71424	Sterimol/L: 16.7002

Surface and Volume Properties
Accessible surface: 496.369	Positive charged surface: 219.208	Negative charged surface: 277.16	Volume: 239.875
Hydrophobic surface: 382.22	Hydrophilic surface: 114.149

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.