MMsINC Database Search


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MMsINC code: MMs01624356

Type: Neutral
Formula: C₁₈H₁₃BrO₅

SMILES:

Brc1ccc(OC(=O)COc2cc3OC(=O)C=C(c3cc2)C)cc1

InChI:

InChI=1/C18H13BrO5/c1-11-8-17(20)24-16-9-14(6-7-15(11)16)22-10-18(21)23-13-4-2-12(19)3-5-13/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4644 kcal/mol

Physical Properties
Molecular Weight: 389.201 g/mol	logS: -6.38267	SlogP: 3.7558	Reactive groups: 0

Topological Properties
Globularity: 0.0275894	Sterimol/B1: 2.13346	Sterimol/B2: 3.38662	Sterimol/B3: 3.74093
Sterimol/B4: 6.44258	Sterimol/L: 19.9749

Surface and Volume Properties
Accessible surface: 599.004	Positive charged surface: 274.759	Negative charged surface: 324.245	Volume: 311.25
Hydrophobic surface: 485.416	Hydrophilic surface: 113.588

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.