MMsINC Database Search


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MMsINC code: MMs00733268

Type: Neutral
Formula: C₁₆H₂₀BrNO₂

SMILES:

Brc1c2c(ccc1OCCCNCC(O)C)cccc2

InChI:

InChI=1/C16H20BrNO2/c1-12(19)11-18-9-4-10-20-15-8-7-13-5-2-3-6-14(13)16(15)17/h2-3,5-8,12,18-19H,4,9-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1897 kcal/mol

Physical Properties
Molecular Weight: 338.245 g/mol	logS: -4.49691	SlogP: 3.3416	Reactive groups: 0

Topological Properties
Globularity: 0.0142361	Sterimol/B1: 2.37787	Sterimol/B2: 3.38601	Sterimol/B3: 3.67648
Sterimol/B4: 5.69997	Sterimol/L: 19.5331

Surface and Volume Properties
Accessible surface: 577.795	Positive charged surface: 344.636	Negative charged surface: 222.059	Volume: 297.5
Hydrophobic surface: 495.089	Hydrophilic surface: 82.706

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

MMs00733269
CHEMBRIDGE-ZINC02880073