MMsINC Database Search


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MMsINC code: MMs01654596

Type: Neutral
Formula: C₁₆H₁₅BrO₄

SMILES:

Brc1cc2c(oc(C(OC3CCCCC3=O)=O)c2C)cc1

InChI:

InChI=1/C16H15BrO4/c1-9-11-8-10(17)6-7-13(11)20-15(9)16(19)21-14-5-3-2-4-12(14)18/h6-8,14H,2-5H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9704 kcal/mol

Physical Properties
Molecular Weight: 351.196 g/mol	logS: -5.58314	SlogP: 4.17222	Reactive groups: 0

Topological Properties
Globularity: 0.0474819	Sterimol/B1: 1.969	Sterimol/B2: 3.15491	Sterimol/B3: 4.10283
Sterimol/B4: 7.17399	Sterimol/L: 17.6429

Surface and Volume Properties
Accessible surface: 546.406	Positive charged surface: 285.961	Negative charged surface: 254.517	Volume: 285.625
Hydrophobic surface: 475.963	Hydrophilic surface: 70.443

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.