MMsINC Database Search


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MMsINC code: MMs02279600

Type: Neutral
Formula: C₉H₆BrIO

SMILES:

I\C(\Br)=C(\C=O)/c1ccccc1

InChI:

InChI=1/C9H6BrIO/c10-9(11)8(6-12)7-4-2-1-3-5-7/h1-6H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2082 kcal/mol

Physical Properties
Molecular Weight: 336.954 g/mol	logS: -4.92971	SlogP: 3.4929	Reactive groups: 1

Topological Properties
Globularity: 0.135059	Sterimol/B1: 3.21968	Sterimol/B2: 3.55354	Sterimol/B3: 3.93676
Sterimol/B4: 4.3307	Sterimol/L: 11.9491

Surface and Volume Properties
Accessible surface: 391.942	Positive charged surface: 128.998	Negative charged surface: 262.944	Volume: 196.625
Hydrophobic surface: 335.272	Hydrophilic surface: 56.67

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.