MMsINC Database Search


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MMsINC code: MMs02475446

Type: Neutral
Formula: C₆H₁₁BrO₅

SMILES:

BrC1C(O)C(O)C(O)C(O)C1O

InChI:

InChI=1/C6H11BrO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H/t1-,2-,3-,4-,5+,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8965 kcal/mol

Physical Properties
Molecular Weight: 243.053 g/mol	logS: 0.17979	SlogP: -2.0121	Reactive groups: 0

Topological Properties
Globularity: 0.438792	Sterimol/B1: 2.53962	Sterimol/B2: 3.78253	Sterimol/B3: 3.95768
Sterimol/B4: 4.09106	Sterimol/L: 9.98712

Surface and Volume Properties
Accessible surface: 344.716	Positive charged surface: 204.913	Negative charged surface: 139.803	Volume: 165
Hydrophobic surface: 83.4321	Hydrophilic surface: 261.2839

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.