MMsINC Database Search


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MMsINC code: MMs00677450

Type: Neutral
Formula: C₂₁H₁₉BrO₄

SMILES:

Brc1ccc(cc1)C(=O)COc1ccc2c(OC(=O)C=C2CCC)c1C

InChI:

InChI=1/C21H19BrO4/c1-3-4-15-11-20(24)26-21-13(2)19(10-9-17(15)21)25-12-18(23)14-5-7-16(22)8-6-14/h5-11H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5253 kcal/mol

Physical Properties
Molecular Weight: 415.283 g/mol	logS: -7.53233	SlogP: 5.12172	Reactive groups: 0

Topological Properties
Globularity: 0.0167082	Sterimol/B1: 2.00662	Sterimol/B2: 2.44668	Sterimol/B3: 3.23197
Sterimol/B4: 8.99913	Sterimol/L: 18.188

Surface and Volume Properties
Accessible surface: 648.392	Positive charged surface: 332.6	Negative charged surface: 315.793	Volume: 357.375
Hydrophobic surface: 527.973	Hydrophilic surface: 120.419

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.