MMsINC Database Search


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MMsINC code: MMs00186962

Type: Neutral
Formula: C₁₈H₁₃BrO₅

SMILES:

Brc1ccccc1OC=1C(=O)c2c(OC=1C)cc(OC(=O)C)cc2

InChI:

InChI=1/C18H13BrO5/c1-10-18(24-15-6-4-3-5-14(15)19)17(21)13-8-7-12(23-11(2)20)9-16(13)22-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1883 kcal/mol

Physical Properties
Molecular Weight: 389.201 g/mol	logS: -6.0506	SlogP: 4.26	Reactive groups: 1

Topological Properties
Globularity: 0.0871881	Sterimol/B1: 2.13564	Sterimol/B2: 2.9197	Sterimol/B3: 4.909
Sterimol/B4: 6.53931	Sterimol/L: 17.0916

Surface and Volume Properties
Accessible surface: 586.536	Positive charged surface: 274.729	Negative charged surface: 311.807	Volume: 310.375
Hydrophobic surface: 510.622	Hydrophilic surface: 75.914

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.