MMsINC Database Search


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MMsINC code: MMs02309985

Type: Neutral
Formula: C₁₆H₁₄Br₂O₃

SMILES:

BrC(C(Br)C(=O)c1ccccc1O)c1ccc(OC)cc1

InChI:

InChI=1/C16H14Br2O3/c1-21-11-8-6-10(7-9-11)14(17)15(18)16(20)12-4-2-3-5-13(12)19/h2-9,14-15,19H,1H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5493 kcal/mol

Physical Properties
Molecular Weight: 414.093 g/mol	logS: -5.33318	SlogP: 4.9986	Reactive groups: 1

Topological Properties
Globularity: 0.0807884	Sterimol/B1: 3.28655	Sterimol/B2: 4.19232	Sterimol/B3: 4.23893
Sterimol/B4: 5.6256	Sterimol/L: 16.2279

Surface and Volume Properties
Accessible surface: 535.492	Positive charged surface: 267.729	Negative charged surface: 267.763	Volume: 307
Hydrophobic surface: 352.451	Hydrophilic surface: 183.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.