MMsINC Database Search


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MMsINC code: MMs03069086

Type: Ionized
Formula: C₁₅H₁₇BrNO₂-

SMILES:

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

InChI:

InChI=1/C15H18BrNO2/c1-4-8(2)10-5-12-11(7-14(18)19)9(3)17-15(12)13(16)6-10/h5-6,8,17H,4,7H2,1-3H3,(H,18,19)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9681 kcal/mol

Physical Properties
Molecular Weight: 323.21 g/mol	logS: -5.38946	SlogP: 3.04469	Reactive groups: 0

Topological Properties
Globularity: 0.0834282	Sterimol/B1: 2.47499	Sterimol/B2: 4.19266	Sterimol/B3: 4.80654
Sterimol/B4: 7.27894	Sterimol/L: 13.7625

Surface and Volume Properties
Accessible surface: 514.958	Positive charged surface: 261.639	Negative charged surface: 249.178	Volume: 278.875
Hydrophobic surface: 380.15	Hydrophilic surface: 134.808

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03069085
PUBCHEM-ZINC03748640