MMsINC Database Search


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MMsINC code: MMs00650179

Type: Neutral
Formula: C₁₈H₁₇BrO₄

SMILES:

Brc1ccc(cc1)C(=O)COC(=O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C18H17BrO4/c1-12-3-8-16(9-13(12)2)22-11-18(21)23-10-17(20)14-4-6-15(19)7-5-14/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6152 kcal/mol

Physical Properties
Molecular Weight: 377.234 g/mol	logS: -5.98091	SlogP: 3.87084	Reactive groups: 1

Topological Properties
Globularity: 0.00522413	Sterimol/B1: 2.37835	Sterimol/B2: 2.51218	Sterimol/B3: 3.01773
Sterimol/B4: 5.20699	Sterimol/L: 21.3439

Surface and Volume Properties
Accessible surface: 624.375	Positive charged surface: 304.062	Negative charged surface: 320.312	Volume: 319.875
Hydrophobic surface: 535.587	Hydrophilic surface: 88.788

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.