MMsINC Database Search


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MMsINC code: MMs01455078

Type: Neutral
Formula: C₁₆H₁₅BrO₄

SMILES:

Brc1cc(OCCOC(=O)c2cccc(C)c2O)ccc1

InChI:

InChI=1/C16H15BrO4/c1-11-4-2-7-14(15(11)18)16(19)21-9-8-20-13-6-3-5-12(17)10-13/h2-7,10,18H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4201 kcal/mol

Physical Properties
Molecular Weight: 351.196 g/mol	logS: -4.50024	SlogP: 3.69892	Reactive groups: 0

Topological Properties
Globularity: 0.0400358	Sterimol/B1: 3.18951	Sterimol/B2: 4.1883	Sterimol/B3: 4.59614
Sterimol/B4: 4.66573	Sterimol/L: 17.3759

Surface and Volume Properties
Accessible surface: 576.327	Positive charged surface: 308.626	Negative charged surface: 267.701	Volume: 294.125
Hydrophobic surface: 506.53	Hydrophilic surface: 69.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.