MMsINC Database Search


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MMsINC code: MMs01775502

Type: Neutral
Formula: C₂₄H₁₈Br₂O₄

SMILES:

Brc1cc2oc(-c3ccccc3)c(c2cc1OCc1cc(Br)ccc1)C(OCC)=O

InChI:

InChI=1/C24H18Br2O4/c1-2-28-24(27)22-18-12-21(29-14-15-7-6-10-17(25)11-15)19(26)13-20(18)30-23(22)16-8-4-3-5-9-16/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.233 kcal/mol

Physical Properties
Molecular Weight: 530.212 g/mol	logS: -9.93339	SlogP: 7.6469	Reactive groups: 0

Topological Properties
Globularity: 0.0445868	Sterimol/B1: 2.5081	Sterimol/B2: 3.63352	Sterimol/B3: 4.78463
Sterimol/B4: 10.7225	Sterimol/L: 19.7077

Surface and Volume Properties
Accessible surface: 741.453	Positive charged surface: 329.757	Negative charged surface: 405.943	Volume: 418
Hydrophobic surface: 677.46	Hydrophilic surface: 63.993

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.