MMsINC Database Search


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MMsINC code: MMs03856754

Type: Neutral
Formula: C₁₀H₁₁BrO₃

SMILES:

Brc1ccc(OC(C(OC)=O)C)cc1

InChI:

InChI=1/C10H11BrO3/c1-7(10(12)13-2)14-9-5-3-8(11)4-6-9/h3-7H,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.418 kcal/mol

Physical Properties
Molecular Weight: 259.099 g/mol	logS: -3.26103	SlogP: 2.3894	Reactive groups: 0

Topological Properties
Globularity: 0.0716143	Sterimol/B1: 2.23534	Sterimol/B2: 2.42506	Sterimol/B3: 4.21977
Sterimol/B4: 5.19374	Sterimol/L: 14.7796

Surface and Volume Properties
Accessible surface: 439.869	Positive charged surface: 233.544	Negative charged surface: 206.325	Volume: 208.25
Hydrophobic surface: 373.855	Hydrophilic surface: 66.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.