MMsINC Database Search


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MMsINC code: MMs01078924

Type: Neutral
Formula: C₁₃H₈Br₂ClNO₂

SMILES:

Brc1cc(Br)cc(C(=O)Nc2ccccc2Cl)c1O

InChI:

InChI=1/C13H8Br2ClNO2/c14-7-5-8(12(18)9(15)6-7)13(19)17-11-4-2-1-3-10(11)16/h1-6,18H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5826 kcal/mol

Physical Properties
Molecular Weight: 405.473 g/mol	logS: -5.90799	SlogP: 4.8229	Reactive groups: 0

Topological Properties
Globularity: 0.018189	Sterimol/B1: 2.23785	Sterimol/B2: 3.12061	Sterimol/B3: 3.41922
Sterimol/B4: 6.69356	Sterimol/L: 14.701

Surface and Volume Properties
Accessible surface: 518.265	Positive charged surface: 161.99	Negative charged surface: 356.275	Volume: 273.75
Hydrophobic surface: 460.13	Hydrophilic surface: 58.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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.