MMsINC Database Search


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MMsINC code: MMs00677534

Type: Neutral
Formula: C₂₀H₁₅BrO₄

SMILES:

Brc1oc(cc1)C(OC(C(=O)c1ccc(cc1)C)c1ccccc1)=O

InChI:

InChI=1/C20H15BrO4/c1-13-7-9-14(10-8-13)18(22)19(15-5-3-2-4-6-15)25-20(23)16-11-12-17(21)24-16/h2-12,19H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8257 kcal/mol

Physical Properties
Molecular Weight: 399.24 g/mol	logS: -7.2609	SlogP: 5.22702	Reactive groups: 0

Topological Properties
Globularity: 0.116126	Sterimol/B1: 3.24415	Sterimol/B2: 3.3737	Sterimol/B3: 4.72182
Sterimol/B4: 7.87452	Sterimol/L: 17.3361

Surface and Volume Properties
Accessible surface: 627.116	Positive charged surface: 278.588	Negative charged surface: 348.528	Volume: 337.75
Hydrophobic surface: 556.047	Hydrophilic surface: 71.069

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.