MMsINC Database Search


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MMsINC code: MMs03182183

Type: Neutral
Formula: C₁₆H₁₆BrClO₃

SMILES:

Brc1ccc(cc1)COc1c(OCC)cc(cc1Cl)CO

InChI:

InChI=1/C16H16BrClO3/c1-2-20-15-8-12(9-19)7-14(18)16(15)21-10-11-3-5-13(17)6-4-11/h3-8,19H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2998 kcal/mol

Physical Properties
Molecular Weight: 371.658 g/mol	logS: -5.17645	SlogP: 5.1053	Reactive groups: 0

Topological Properties
Globularity: 0.0266662	Sterimol/B1: 2.33302	Sterimol/B2: 2.8886	Sterimol/B3: 2.93532
Sterimol/B4: 9.49884	Sterimol/L: 17.3701

Surface and Volume Properties
Accessible surface: 576.252	Positive charged surface: 292.424	Negative charged surface: 283.828	Volume: 305.75
Hydrophobic surface: 476.834	Hydrophilic surface: 99.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.