MMsINC Database Search


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MMsINC code: MMs01436487

Type: Neutral
Formula: C₂₁H₁₅BrO₄

SMILES:

Brc1ccc(cc1)C(=O)COC(=O)c1ccccc1Oc1ccccc1

InChI:

InChI=1/C21H15BrO4/c22-16-12-10-15(11-13-16)19(23)14-25-21(24)18-8-4-5-9-20(18)26-17-6-2-1-3-7-17/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.901 kcal/mol

Physical Properties
Molecular Weight: 411.251 g/mol	logS: -6.73896	SlogP: 5.2811	Reactive groups: 0

Topological Properties
Globularity: 0.0244708	Sterimol/B1: 2.53242	Sterimol/B2: 3.45849	Sterimol/B3: 3.68127
Sterimol/B4: 8.11283	Sterimol/L: 20.1383

Surface and Volume Properties
Accessible surface: 642.397	Positive charged surface: 302.103	Negative charged surface: 340.294	Volume: 348.625
Hydrophobic surface: 571.113	Hydrophilic surface: 71.284

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.