MMsINC Database Search


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MMsINC code: MMs01490764

Type: Neutral
Formula: C₁₆H₁₃BrO₄

SMILES:

Brc1ccc(OC)cc1C(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C16H13BrO4/c1-10(18)11-3-5-12(6-4-11)21-16(19)14-9-13(20-2)7-8-15(14)17/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5426 kcal/mol

Physical Properties
Molecular Weight: 349.18 g/mol	logS: -4.95198	SlogP: 3.8795	Reactive groups: 0

Topological Properties
Globularity: 0.040989	Sterimol/B1: 2.69231	Sterimol/B2: 3.53358	Sterimol/B3: 4.13768
Sterimol/B4: 6.11518	Sterimol/L: 17.1451

Surface and Volume Properties
Accessible surface: 546.072	Positive charged surface: 289.29	Negative charged surface: 256.782	Volume: 283.5
Hydrophobic surface: 479.55	Hydrophilic surface: 66.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.