MMsINC Database Search


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MMsINC code: MMs02264336

Type: Neutral
Formula: C₁₀H₁₁BrO₃

SMILES:

BrC(C(O)c1ccccc1)C(OC)=O

InChI:

InChI=1/C10H11BrO3/c1-14-10(13)8(11)9(12)7-5-3-2-4-6-7/h2-6,8-9,12H,1H3/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1763 kcal/mol

Physical Properties
Molecular Weight: 259.099 g/mol	logS: -2.6576	SlogP: 2.1719	Reactive groups: 0

Topological Properties
Globularity: 0.0598857	Sterimol/B1: 3.32214	Sterimol/B2: 3.55435	Sterimol/B3: 3.63434
Sterimol/B4: 4.40947	Sterimol/L: 13.3174

Surface and Volume Properties
Accessible surface: 418.865	Positive charged surface: 221.734	Negative charged surface: 197.13	Volume: 203.5
Hydrophobic surface: 281.466	Hydrophilic surface: 137.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.