MMsINC Database Search


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MMsINC code: MMs03128919

Type: Ionized
Formula: C₁₅H₂₀BrO₂-

SMILES:

Brc1cc(ccc1CCCCC)C(CC(=O)[O-])C

InChI:

InChI=1/C15H21BrO2/c1-3-4-5-6-12-7-8-13(10-14(12)16)11(2)9-15(17)18/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2698 kcal/mol

Physical Properties
Molecular Weight: 312.227 g/mol	logS: -5.38508	SlogP: 3.42527	Reactive groups: 0

Topological Properties
Globularity: 0.0680249	Sterimol/B1: 3.74617	Sterimol/B2: 3.83231	Sterimol/B3: 4.33296
Sterimol/B4: 5.13038	Sterimol/L: 16.4676

Surface and Volume Properties
Accessible surface: 546.364	Positive charged surface: 304.377	Negative charged surface: 241.987	Volume: 283.625
Hydrophobic surface: 416.062	Hydrophilic surface: 130.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03128918
PUBCHEM-ZINC04529061