MMsINC Database Search


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MMsINC code: MMs01755553

Type: Neutral
Formula: C₁₈H₁₄Br₂O₄

SMILES:

Brc1ccccc1COc1cc2c(oc(C)c2C(OC)=O)cc1Br

InChI:

InChI=1/C18H14Br2O4/c1-10-17(18(21)22-2)12-7-16(14(20)8-15(12)24-10)23-9-11-5-3-4-6-13(11)19/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4113 kcal/mol

Physical Properties
Molecular Weight: 454.114 g/mol	logS: -7.52439	SlogP: 5.89822	Reactive groups: 0

Topological Properties
Globularity: 0.0155226	Sterimol/B1: 3.00249	Sterimol/B2: 3.16522	Sterimol/B3: 5.6387
Sterimol/B4: 6.27659	Sterimol/L: 16.4946

Surface and Volume Properties
Accessible surface: 623.582	Positive charged surface: 274.277	Negative charged surface: 343.77	Volume: 339.125
Hydrophobic surface: 573.474	Hydrophilic surface: 50.108

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.