MMsINC Database Search


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MMsINC code: MMs00806959

Type: Ionized
Formula: C₁₇H₁₅BrNO₄-

SMILES:

Brc1cc(C(=O)NCc2ccc(cc2)C(=O)[O-])c(OCC)cc1

InChI:

InChI=1/C17H16BrNO4/c1-2-23-15-8-7-13(18)9-14(15)16(20)19-10-11-3-5-12(6-4-11)17(21)22/h3-9H,2,10H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1497 kcal/mol

Physical Properties
Molecular Weight: 377.214 g/mol	logS: -4.99674	SlogP: 2.4077	Reactive groups: 0

Topological Properties
Globularity: 0.0741571	Sterimol/B1: 1.97706	Sterimol/B2: 3.72109	Sterimol/B3: 3.91059
Sterimol/B4: 9.83455	Sterimol/L: 16.0705

Surface and Volume Properties
Accessible surface: 597.32	Positive charged surface: 286.607	Negative charged surface: 310.713	Volume: 314.875
Hydrophobic surface: 442.755	Hydrophilic surface: 154.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00806958
CHEMBRIDGE-ZINC04869113