MMsINC Database Search


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MMsINC code: MMs02796701

Type: Neutral
Formula: C₁₃H₈Br₂ClNO₂

SMILES:

Brc1cc(C(=O)Nc2ccc(Br)cc2Cl)c(O)cc1

InChI:

InChI=1/C13H8Br2ClNO2/c14-7-2-4-12(18)9(5-7)13(19)17-11-3-1-8(15)6-10(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)=71.8611 kcal/mol

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

Topological Properties
Globularity: 0.0178278	Sterimol/B1: 2.24914	Sterimol/B2: 3.06392	Sterimol/B3: 3.40288
Sterimol/B4: 6.51108	Sterimol/L: 15.7049

Surface and Volume Properties
Accessible surface: 522.317	Positive charged surface: 159.956	Negative charged surface: 362.361	Volume: 275.375
Hydrophobic surface: 455.016	Hydrophilic surface: 67.301

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.