MMsINC Database Search


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MMsINC code: MMs00675453

Type: Neutral
Formula: C₁₇H₁₃BrO₄

SMILES:

Brc1cc2c(OC(=CC2=O)c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C17H13BrO4/c1-20-15-5-3-10(7-17(15)21-2)16-9-13(19)12-8-11(18)4-6-14(12)22-16/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2028 kcal/mol

Physical Properties
Molecular Weight: 361.191 g/mol	logS: -5.73964	SlogP: 4.0825	Reactive groups: 1

Topological Properties
Globularity: 0.00637579	Sterimol/B1: 2.37466	Sterimol/B2: 2.37622	Sterimol/B3: 3.94002
Sterimol/B4: 6.86792	Sterimol/L: 17.8727

Surface and Volume Properties
Accessible surface: 552.67	Positive charged surface: 308.404	Negative charged surface: 244.266	Volume: 293.375
Hydrophobic surface: 491.588	Hydrophilic surface: 61.082

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.