MMsINC Database Search


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MMsINC code: MMs01527962

Type: Neutral
Formula: C₂₀H₁₀Br₂O₅

SMILES:

Brc1cc2c(cc1Br)C(OC12c2c(Oc3c1ccc(O)c3)cc(O)cc2)=O

InChI:

InChI=1/C20H10Br2O5/c21-15-7-11-14(8-16(15)22)20(27-19(11)25)12-3-1-9(23)5-17(12)26-18-6-10(24)2-4-13(18)20/h1-8,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5378 kcal/mol

Physical Properties
Molecular Weight: 490.103 g/mol	logS: -7.43064	SlogP: 5.5023	Reactive groups: 0

Topological Properties
Globularity: 0.280302	Sterimol/B1: 3.98819	Sterimol/B2: 4.25038	Sterimol/B3: 6.59324
Sterimol/B4: 8.88899	Sterimol/L: 12.892

Surface and Volume Properties
Accessible surface: 595.458	Positive charged surface: 229.205	Negative charged surface: 366.253	Volume: 343.875
Hydrophobic surface: 440.271	Hydrophilic surface: 155.187

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.