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MMsINC code: MMs03887615

Type: Neutral
Formula: C₁₃H₂₀BrNO₂

SMILES:

Brc1ccccc1OCC(O)CNCC(C)C

InChI:

InChI=1/C13H20BrNO2/c1-10(2)7-15-8-11(16)9-17-13-6-4-3-5-12(13)14/h3-6,10-11,15-16H,7-9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7069 kcal/mol

Physical Properties
Molecular Weight: 302.212 g/mol	logS: -2.8208	SlogP: 2.4344	Reactive groups: 0

Topological Properties
Globularity: 0.0308996	Sterimol/B1: 2.62358	Sterimol/B2: 3.05496	Sterimol/B3: 3.51886
Sterimol/B4: 6.09528	Sterimol/L: 17.1774

Surface and Volume Properties
Accessible surface: 536.696	Positive charged surface: 325.551	Negative charged surface: 211.145	Volume: 270.375
Hydrophobic surface: 442.234	Hydrophilic surface: 94.462

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03887616
PUBCHEM-ZINC06883516