MMsINC Database Search


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MMsINC code: MMs00613217

Type: Neutral
Formula: C₁₃H₁₁BrClNO

SMILES:

Brc1cc(C(O)c2ccccc2Cl)c(N)cc1

InChI:

InChI=1/C13H11BrClNO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7,13,17H,16H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7822 kcal/mol

Physical Properties
Molecular Weight: 312.594 g/mol	logS: -4.46936	SlogP: 3.8619	Reactive groups: 0

Topological Properties
Globularity: 0.205884	Sterimol/B1: 3.29927	Sterimol/B2: 4.40769	Sterimol/B3: 4.80397
Sterimol/B4: 5.55632	Sterimol/L: 11.6306

Surface and Volume Properties
Accessible surface: 450.045	Positive charged surface: 180.641	Negative charged surface: 269.404	Volume: 243.875
Hydrophobic surface: 375.558	Hydrophilic surface: 74.487

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

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.