MMsINC Database Search


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MMsINC code: MMs00698785

Type: Neutral
Formula: C₁₇H₁₉BrO₅

SMILES:

Brc1cc2oc(C)c(c2cc1OCC(C)=C)C(OCCOC)=O

InChI:

InChI=1/C17H19BrO5/c1-10(2)9-22-15-7-12-14(8-13(15)18)23-11(3)16(12)17(19)21-6-5-20-4/h7-8H,1,5-6,9H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5638 kcal/mol

Physical Properties
Molecular Weight: 383.238 g/mol	logS: -5.32192	SlogP: 4.26182	Reactive groups: 0

Topological Properties
Globularity: 0.0774075	Sterimol/B1: 2.67819	Sterimol/B2: 3.52923	Sterimol/B3: 4.48843
Sterimol/B4: 8.4234	Sterimol/L: 15.8549

Surface and Volume Properties
Accessible surface: 638.498	Positive charged surface: 375.862	Negative charged surface: 257.1	Volume: 326.75
Hydrophobic surface: 544.75	Hydrophilic surface: 93.748

Pharmacophoric Properties
Hydrogen bond donors: 0	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.