MMsINC Database Search


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MMsINC code: MMs02091696

Type: Neutral
Formula: C₂₁H₁₂Br₂O₂

SMILES:

Brc1ccc(cc1)C1=C(c2cc(Br)ccc2OC1=O)c1ccccc1

InChI:

InChI=1/C21H12Br2O2/c22-15-8-6-14(7-9-15)20-19(13-4-2-1-3-5-13)17-12-16(23)10-11-18(17)25-21(20)24/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.251 kcal/mol

Physical Properties
Molecular Weight: 456.133 g/mol	logS: -8.50676	SlogP: 5.90699	Reactive groups: 0

Topological Properties
Globularity: 0.118211	Sterimol/B1: 2.45889	Sterimol/B2: 3.30483	Sterimol/B3: 4.06922
Sterimol/B4: 8.92372	Sterimol/L: 16.1002

Surface and Volume Properties
Accessible surface: 596.568	Positive charged surface: 224.148	Negative charged surface: 372.42	Volume: 350.125
Hydrophobic surface: 542.807	Hydrophilic surface: 53.761

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: 0

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Ions/Tautomers related molecules: no related molecules available.