MMsINC Database Search


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MMsINC code: MMs02575858

Type: Neutral
Formula: C₁₈H₁₅BrO₅

SMILES:

Brc1cc(cc(OC)c1OC)C=1Oc2c(cccc2)C(=O)C=1OC

InChI:

InChI=1/C18H15BrO5/c1-21-14-9-10(8-12(19)17(14)22-2)16-18(23-3)15(20)11-6-4-5-7-13(11)24-16/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.174 kcal/mol

Physical Properties
Molecular Weight: 391.217 g/mol	logS: -5.82605	SlogP: 4.0566	Reactive groups: 1

Topological Properties
Globularity: 0.1165	Sterimol/B1: 2.17065	Sterimol/B2: 2.21422	Sterimol/B3: 6.03842
Sterimol/B4: 7.94921	Sterimol/L: 16.1507

Surface and Volume Properties
Accessible surface: 580.195	Positive charged surface: 368.925	Negative charged surface: 211.27	Volume: 320.25
Hydrophobic surface: 526.861	Hydrophilic surface: 53.334

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.