MMsINC Database Search


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MMsINC code: MMs00676742

Type: Neutral
Formula: C₁₆H₂₀BrNO₃

SMILES:

Brc1cc(NC(=O)CCC2CCCCC2)c(cc1)C(O)=O

InChI:

InChI=1/C16H20BrNO3/c17-12-7-8-13(16(20)21)14(10-12)18-15(19)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9308 kcal/mol

Physical Properties
Molecular Weight: 354.244 g/mol	logS: -5.84517	SlogP: 4.4463	Reactive groups: 0

Topological Properties
Globularity: 0.0270511	Sterimol/B1: 2.71235	Sterimol/B2: 3.35904	Sterimol/B3: 4.90418
Sterimol/B4: 6.42032	Sterimol/L: 16.3867

Surface and Volume Properties
Accessible surface: 569.459	Positive charged surface: 341.242	Negative charged surface: 228.217	Volume: 299.625
Hydrophobic surface: 447.93	Hydrophilic surface: 121.529

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00676743
CHEMBRIDGE-ZINC01163274