MMsINC Database Search


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MMsINC code: MMs01461160

Type: Neutral
Formula: C₁₉H₁₃BrO₄

SMILES:

Brc1oc(cc1)C(OCC(=O)c1ccc(cc1)-c1ccccc1)=O

InChI:

InChI=1/C19H13BrO4/c20-18-11-10-17(24-18)19(22)23-12-16(21)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7752 kcal/mol

Physical Properties
Molecular Weight: 385.213 g/mol	logS: -7.44546	SlogP: 4.7488	Reactive groups: 0

Topological Properties
Globularity: 0.00161733	Sterimol/B1: 2.37382	Sterimol/B2: 2.3763	Sterimol/B3: 3.56754
Sterimol/B4: 5.13252	Sterimol/L: 20.6659

Surface and Volume Properties
Accessible surface: 615.437	Positive charged surface: 245.498	Negative charged surface: 358.868	Volume: 318.125
Hydrophobic surface: 524.342	Hydrophilic surface: 91.095

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.