MMsINC Database Search


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MMsINC code: MMs02011845

Type: Neutral
Formula: C₁₆H₁₅BrO₃

SMILES:

Brc1ccc(OCCOc2ccc(cc2)C(=O)C)cc1

InChI:

InChI=1/C16H15BrO3/c1-12(18)13-2-6-15(7-3-13)19-10-11-20-16-8-4-14(17)5-9-16/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9427 kcal/mol

Physical Properties
Molecular Weight: 335.197 g/mol	logS: -4.68264	SlogP: 4.1095	Reactive groups: 0

Topological Properties
Globularity: 0.0332018	Sterimol/B1: 2.51076	Sterimol/B2: 3.15924	Sterimol/B3: 3.70864
Sterimol/B4: 4.24711	Sterimol/L: 19.6866

Surface and Volume Properties
Accessible surface: 562.242	Positive charged surface: 281.507	Negative charged surface: 280.735	Volume: 284.25
Hydrophobic surface: 510.698	Hydrophilic surface: 51.544

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.