MMsINC Database Search


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MMsINC code: MMs00000927

Type: Neutral
Formula: C₁₀H₁₂BrNO₂

SMILES:

Brc1cc(C)c(cc1)C(N)CC(O)=O

InChI:

InChI=1/C10H12BrNO2/c1-6-4-7(11)2-3-8(6)9(12)5-10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6723 kcal/mol

Physical Properties
Molecular Weight: 258.115 g/mol	logS: -2.49187	SlogP: 2.32752	Reactive groups: 0

Topological Properties
Globularity: 0.123353	Sterimol/B1: 2.1989	Sterimol/B2: 2.86632	Sterimol/B3: 3.51741
Sterimol/B4: 6.10044	Sterimol/L: 13.595

Surface and Volume Properties
Accessible surface: 415.382	Positive charged surface: 197.567	Negative charged surface: 217.815	Volume: 206.75
Hydrophobic surface: 276.69	Hydrophilic surface: 138.692

Pharmacophoric Properties
Hydrogen bond donors: 3	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.