MMsINC Database Search


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MMsINC code: MMs02869256

Type: Neutral
Formula: C₁₇H₁₆Br₂O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.936 kcal/mol

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

Topological Properties
Globularity: 0.105137	Sterimol/B1: 2.45364	Sterimol/B2: 5.19006	Sterimol/B3: 5.2277
Sterimol/B4: 6.45858	Sterimol/L: 15.4738

Surface and Volume Properties
Accessible surface: 576.477	Positive charged surface: 259.478	Negative charged surface: 316.999	Volume: 318.5
Hydrophobic surface: 523.244	Hydrophilic surface: 53.233

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.