MMsINC Database Search


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MMsINC code: MMs01452415

Type: Neutral
Formula: C₁₅H₁₃BrO₄

SMILES:

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

InChI:

InChI=1/C15H13BrO4/c1-9-3-5-11(6-4-9)14(17)10(2)19-15(18)12-7-8-13(16)20-12/h3-8,10H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7024 kcal/mol

Physical Properties
Molecular Weight: 337.169 g/mol	logS: -5.82021	SlogP: 3.77872	Reactive groups: 0

Topological Properties
Globularity: 0.0543243	Sterimol/B1: 2.2476	Sterimol/B2: 3.25925	Sterimol/B3: 4.94744
Sterimol/B4: 5.03076	Sterimol/L: 17.2322

Surface and Volume Properties
Accessible surface: 553.74	Positive charged surface: 242.431	Negative charged surface: 311.308	Volume: 275.125
Hydrophobic surface: 454.331	Hydrophilic surface: 99.409

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.