MMsINC Database Search


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MMsINC code: MMs03945003

Type: Neutral
Formula: C₁₆H₁₁BrO₄

SMILES:

Brc1ccc(OC=2C(=O)c3c(OC=2C)cc(O)cc3)cc1

InChI:

InChI=1/C16H11BrO4/c1-9-16(21-12-5-2-10(17)3-6-12)15(19)13-7-4-11(18)8-14(13)20-9/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3575 kcal/mol

Physical Properties
Molecular Weight: 347.164 g/mol	logS: -5.33513	SlogP: 4.0403	Reactive groups: 1

Topological Properties
Globularity: 0.107381	Sterimol/B1: 2.40949	Sterimol/B2: 3.65485	Sterimol/B3: 4.22195
Sterimol/B4: 6.80746	Sterimol/L: 15.5259

Surface and Volume Properties
Accessible surface: 517.747	Positive charged surface: 234.602	Negative charged surface: 283.145	Volume: 272.75
Hydrophobic surface: 434.077	Hydrophilic surface: 83.67

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

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Ions/Tautomers related molecules: no related molecules available.