MMsINC Database Search


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MMsINC code: MMs02867915

Type: Neutral
Formula: C₁₇H₁₆Br₂O₂

SMILES:

Brc1cc(Br)ccc1OC(=O)c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2119 kcal/mol

Physical Properties
Molecular Weight: 412.121 g/mol	logS: -7.6993	SlogP: 5.7283	Reactive groups: 0

Topological Properties
Globularity: 0.0713718	Sterimol/B1: 2.51953	Sterimol/B2: 3.3	Sterimol/B3: 4.21844
Sterimol/B4: 6.07257	Sterimol/L: 17.7963

Surface and Volume Properties
Accessible surface: 573.833	Positive charged surface: 243.679	Negative charged surface: 330.154	Volume: 319.25
Hydrophobic surface: 497.279	Hydrophilic surface: 76.554

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.