MMsINC Database Search


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MMsINC code: MMs03805600

Type: Neutral
Formula: C₁₁H₁₁BrN₂O₂

SMILES:

Brc1[nH]c2c(cccc2)c1CC(N)C(O)=O

InChI:

InChI=1/C11H11BrN2O2/c12-10-7(5-8(13)11(15)16)6-3-1-2-4-9(6)14-10/h1-4,8,14H,5,13H2,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6833 kcal/mol

Physical Properties
Molecular Weight: 283.125 g/mol	logS: -2.79866	SlogP: 1.88477	Reactive groups: 0

Topological Properties
Globularity: 0.0660819	Sterimol/B1: 2.52795	Sterimol/B2: 2.64024	Sterimol/B3: 3.56067
Sterimol/B4: 7.46703	Sterimol/L: 12.9618

Surface and Volume Properties
Accessible surface: 434.672	Positive charged surface: 211.471	Negative charged surface: 219.052	Volume: 222.375
Hydrophobic surface: 282.468	Hydrophilic surface: 152.204

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.