MMsINC Database Search


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MMsINC code: MMs02867892

Type: Neutral
Formula: C₁₇H₁₆Br₂O₂

SMILES:

Brc1ccc(Br)cc1C(Oc1cc(ccc1C(C)C)C)=O

InChI:

InChI=1/C17H16Br2O2/c1-10(2)13-6-4-11(3)8-16(13)21-17(20)14-9-12(18)5-7-15(14)19/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4603 kcal/mol

Physical Properties
Molecular Weight: 412.121 g/mol	logS: -7.34455	SlogP: 5.86262	Reactive groups: 0

Topological Properties
Globularity: 0.147718	Sterimol/B1: 2.33908	Sterimol/B2: 5.12277	Sterimol/B3: 5.29883
Sterimol/B4: 8.1038	Sterimol/L: 14.2292

Surface and Volume Properties
Accessible surface: 571.984	Positive charged surface: 253.046	Negative charged surface: 318.938	Volume: 317.625
Hydrophobic surface: 521.225	Hydrophilic surface: 50.759

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.