MMsINC Database Search


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MMsINC code: MMs00636599

Type: Neutral
Formula: C₁₈H₂₁BrO₅

SMILES:

Brc1cc2oc(C)c(c2cc1OC(=O)C(C)(C)C)C(OC(C)C)=O

InChI:

InChI=1/C18H21BrO5/c1-9(2)22-16(20)15-10(3)23-13-8-12(19)14(7-11(13)15)24-17(21)18(4,5)6/h7-9H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8522 kcal/mol

Physical Properties
Molecular Weight: 397.265 g/mol	logS: -6.22897	SlogP: 5.02042	Reactive groups: 0

Topological Properties
Globularity: 0.0600989	Sterimol/B1: 3.20967	Sterimol/B2: 3.49247	Sterimol/B3: 3.74863
Sterimol/B4: 8.24163	Sterimol/L: 15.0363

Surface and Volume Properties
Accessible surface: 620.898	Positive charged surface: 335.332	Negative charged surface: 279.712	Volume: 341.375
Hydrophobic surface: 469.55	Hydrophilic surface: 151.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.