MMsINC Database Search


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MMsINC code: MMs00855772

Type: Neutral
Formula: C₁₇H₁₉BrO₅

SMILES:

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

InChI:

InChI=1/C17H19BrO5/c1-8(2)16(19)23-14-6-11-13(7-12(14)18)22-10(5)15(11)17(20)21-9(3)4/h6-9H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6007 kcal/mol

Physical Properties
Molecular Weight: 383.238 g/mol	logS: -6.0272	SlogP: 4.63032	Reactive groups: 0

Topological Properties
Globularity: 0.0655726	Sterimol/B1: 3.25445	Sterimol/B2: 3.29753	Sterimol/B3: 3.75563
Sterimol/B4: 8.23104	Sterimol/L: 14.5058

Surface and Volume Properties
Accessible surface: 611.782	Positive charged surface: 326	Negative charged surface: 280.219	Volume: 324.5
Hydrophobic surface: 469.767	Hydrophilic surface: 142.015

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.