MMsINC Database Search


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MMsINC code: MMs01341131

Type: Neutral
Formula: C₂₁H₁₇BrO₆

SMILES:

Brc1c2c(oc(C=O)c2C(OCC)=O)c(cc1OC(=O)c1ccccc1C)C

InChI:

InChI=1/C21H17BrO6/c1-4-26-21(25)16-15(10-23)27-19-12(3)9-14(18(22)17(16)19)28-20(24)13-8-6-5-7-11(13)2/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.839 kcal/mol

Physical Properties
Molecular Weight: 445.265 g/mol	logS: -7.53702	SlogP: 5.02054	Reactive groups: 1

Topological Properties
Globularity: 0.101948	Sterimol/B1: 2.50641	Sterimol/B2: 3.1446	Sterimol/B3: 5.46121
Sterimol/B4: 10.4409	Sterimol/L: 16.2782

Surface and Volume Properties
Accessible surface: 650.852	Positive charged surface: 360.973	Negative charged surface: 284.976	Volume: 366
Hydrophobic surface: 510.496	Hydrophilic surface: 140.356

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.