MMsINC Database Search


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MMsINC code: MMs03069082

Type: Ionized
Formula: C₁₄H₁₅BrNO₂-

SMILES:

Brc1cc(cc2c1[nH]c(C)c2CC(=O)[O-])C(C)C

InChI:

InChI=1/C14H16BrNO2/c1-7(2)9-4-11-10(6-13(17)18)8(3)16-14(11)12(15)5-9/h4-5,7,16H,6H2,1-3H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.326 kcal/mol

Physical Properties
Molecular Weight: 309.183 g/mol	logS: -4.87424	SlogP: 2.65459	Reactive groups: 0

Topological Properties
Globularity: 0.087652	Sterimol/B1: 3.59832	Sterimol/B2: 3.6385	Sterimol/B3: 5.3377
Sterimol/B4: 6.00705	Sterimol/L: 12.6489

Surface and Volume Properties
Accessible surface: 494.916	Positive charged surface: 241.407	Negative charged surface: 248.858	Volume: 261.5
Hydrophobic surface: 359.178	Hydrophilic surface: 135.738

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

search links for this molecule:

Parent related molecule:

MMs03069081
PUBCHEM-ZINC03748638