MMsINC Database Search


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MMsINC code: MMs00287617

Type: Neutral
Formula: C₁₈H₁₃BrO₄

SMILES:

BrC1=C(Oc2ccccc2)C(OC1CC(=O)c1ccccc1)=O

InChI:

InChI=1/C18H13BrO4/c19-16-15(11-14(20)12-7-3-1-4-8-12)23-18(21)17(16)22-13-9-5-2-6-10-13/h1-10,15H,11H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9536 kcal/mol

Physical Properties
Molecular Weight: 373.202 g/mol	logS: -5.61236	SlogP: 3.9792	Reactive groups: 0

Topological Properties
Globularity: 0.024826	Sterimol/B1: 3.52483	Sterimol/B2: 3.58708	Sterimol/B3: 4.27153
Sterimol/B4: 4.74137	Sterimol/L: 18.161

Surface and Volume Properties
Accessible surface: 566.39	Positive charged surface: 255.763	Negative charged surface: 310.627	Volume: 305.375
Hydrophobic surface: 483.047	Hydrophilic surface: 83.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.