MMsINC Database Search


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MMsINC code: MMs02035557

Type: Neutral
Formula: C₁₄H₂₁BrNO₃+

SMILES:

Brc1ccc(OCC(O)C[N+]2(CCOCC2)C)cc1

InChI:

InChI=1/C14H21BrNO3/c1-16(6-8-18-9-7-16)10-13(17)11-19-14-4-2-12(15)3-5-14/h2-5,13,17H,6-11H2,1H3/q+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.499 kcal/mol

Physical Properties
Molecular Weight: 331.23 g/mol	logS: -2.3821	SlogP: 1.6656	Reactive groups: 0

Topological Properties
Globularity: 0.0622976	Sterimol/B1: 2.24723	Sterimol/B2: 3.62818	Sterimol/B3: 4.0581
Sterimol/B4: 4.80456	Sterimol/L: 17.3038

Surface and Volume Properties
Accessible surface: 528.862	Positive charged surface: 340.272	Negative charged surface: 188.591	Volume: 283.125
Hydrophobic surface: 453.517	Hydrophilic surface: 75.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.