MMsINC Database Search


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MMsINC code: MMs03070221

Type: Ionized
Formula: C₁₈H₁₅BrNO₃-

SMILES:

Brc1ccccc1-c1[nH]c2c(cc(OCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C18H16BrNO3/c1-2-23-11-7-8-16-13(9-11)14(10-17(21)22)18(20-16)12-5-3-4-6-15(12)19/h3-9,20H,2,10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0518 kcal/mol

Physical Properties
Molecular Weight: 373.226 g/mol	logS: -5.82926	SlogP: 3.28847	Reactive groups: 0

Topological Properties
Globularity: 0.0435251	Sterimol/B1: 3.25261	Sterimol/B2: 4.03122	Sterimol/B3: 4.98789
Sterimol/B4: 5.11578	Sterimol/L: 17.4944

Surface and Volume Properties
Accessible surface: 573.303	Positive charged surface: 288.135	Negative charged surface: 280.609	Volume: 312.75
Hydrophobic surface: 455.383	Hydrophilic surface: 117.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03070220
PUBCHEM-ZINC03752452