MMsINC Database Search


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MMsINC code: MMs00932638

Type: Neutral
Formula: C₁₉H₁₅BrO₅

SMILES:

Brc1ccc(cc1)C(Oc1cc2c(oc(C)c2C(OCC)=O)cc1)=O

InChI:

InChI=1/C19H15BrO5/c1-3-23-19(22)17-11(2)24-16-9-8-14(10-15(16)17)25-18(21)12-4-6-13(20)7-5-12/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2063 kcal/mol

Physical Properties
Molecular Weight: 403.228 g/mol	logS: -7.05699	SlogP: 4.89962	Reactive groups: 0

Topological Properties
Globularity: 0.0694456	Sterimol/B1: 2.50432	Sterimol/B2: 2.52719	Sterimol/B3: 4.87807
Sterimol/B4: 9.74114	Sterimol/L: 17.492

Surface and Volume Properties
Accessible surface: 638.837	Positive charged surface: 310.153	Negative charged surface: 323.727	Volume: 334.75
Hydrophobic surface: 541.277	Hydrophilic surface: 97.56

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.