MMsINC Database Search


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MMsINC code: MMs02807471

Type: Neutral
Formula: C₁₇H₁₅BrO₂

SMILES:

Brc1cc2OCCCCc2cc1C(=O)c1ccccc1

InChI:

InChI=1/C17H15BrO2/c18-15-11-16-13(8-4-5-9-20-16)10-14(15)17(19)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6935 kcal/mol

Physical Properties
Molecular Weight: 331.209 g/mol	logS: -5.18587	SlogP: 4.39517	Reactive groups: 0

Topological Properties
Globularity: 0.0892457	Sterimol/B1: 3.03066	Sterimol/B2: 3.81428	Sterimol/B3: 4.80839
Sterimol/B4: 5.12914	Sterimol/L: 15.0665

Surface and Volume Properties
Accessible surface: 507.871	Positive charged surface: 277.97	Negative charged surface: 229.901	Volume: 280.625
Hydrophobic surface: 467.529	Hydrophilic surface: 40.342

Pharmacophoric Properties
Hydrogen bond donors: 0	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.