MMsINC Database Search


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MMsINC code: MMs00014169

Type: Neutral
Formula: C₈H₆BrClNO₄P

SMILES:

Brc1cc2c([nH]cc2OP(O)(O)=O)cc1Cl

InChI:

InChI=1/C8H6BrClNO4P/c9-5-1-4-7(2-6(5)10)11-3-8(4)15-16(12,13)14/h1-3,11H,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.8189 kcal/mol

Physical Properties
Molecular Weight: 326.47 g/mol	logS: -2.99224	SlogP: 1.9851	Reactive groups: 0

Topological Properties
Globularity: 0.0361405	Sterimol/B1: 2.32829	Sterimol/B2: 3.6224	Sterimol/B3: 3.97068
Sterimol/B4: 5.69794	Sterimol/L: 13.027

Surface and Volume Properties
Accessible surface: 436.281	Positive charged surface: 149.275	Negative charged surface: 282.862	Volume: 213.75
Hydrophobic surface: 246.899	Hydrophilic surface: 189.382

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.