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MMsINC code: MMs03070755

Type: Ionized
Formula: C₁₈H₁₅BrNO₃-

SMILES:

Brc1cc2c([nH]c(-c3cc(OCC)ccc3)c2CC(=O)[O-])cc1

InChI:

InChI=1/C18H16BrNO3/c1-2-23-13-5-3-4-11(8-13)18-15(10-17(21)22)14-9-12(19)6-7-16(14)20-18/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)=54.1273 kcal/mol

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

Topological Properties
Globularity: 0.0616702	Sterimol/B1: 2.54633	Sterimol/B2: 4.14072	Sterimol/B3: 4.62381
Sterimol/B4: 6.30858	Sterimol/L: 17.5708

Surface and Volume Properties
Accessible surface: 580.95	Positive charged surface: 279.817	Negative charged surface: 295.931	Volume: 313.875
Hydrophobic surface: 455.765	Hydrophilic surface: 125.185

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:

MMs03070754
PUBCHEM-ZINC03755217