MMsINC Database Search


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MMsINC code: MMs03293784

Type: Neutral
Formula: C₁₈H₁₃BrO₃

SMILES:

Brc1cc(ccc1OC)C(Oc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C18H13BrO3/c1-21-17-10-9-13(11-15(17)19)18(20)22-16-8-4-6-12-5-2-3-7-14(12)16/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3558 kcal/mol

Physical Properties
Molecular Weight: 357.203 g/mol	logS: -6.51759	SlogP: 4.8301	Reactive groups: 0

Topological Properties
Globularity: 0.0612362	Sterimol/B1: 3.15933	Sterimol/B2: 4.57007	Sterimol/B3: 5.35693
Sterimol/B4: 5.82766	Sterimol/L: 16.6496

Surface and Volume Properties
Accessible surface: 558.77	Positive charged surface: 278.384	Negative charged surface: 270.978	Volume: 298.25
Hydrophobic surface: 530.327	Hydrophilic surface: 28.443

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.