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MMsINC code: MMs03070745

Type: Ionized
Formula: C₁₈H₁₅BrNO₃-

SMILES:

Brc1cc2c([nH]c(-c3ccccc3OCC)c2CC(=O)[O-])cc1

InChI:

InChI=1/C18H16BrNO3/c1-2-23-16-6-4-3-5-12(16)18-14(10-17(21)22)13-9-11(19)7-8-15(13)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)=58.6023 kcal/mol

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

Topological Properties
Globularity: 0.14801	Sterimol/B1: 2.2302	Sterimol/B2: 2.53556	Sterimol/B3: 4.81446
Sterimol/B4: 9.40139	Sterimol/L: 15.298

Surface and Volume Properties
Accessible surface: 558.744	Positive charged surface: 263.377	Negative charged surface: 291.12	Volume: 313.875
Hydrophobic surface: 440.924	Hydrophilic surface: 117.82

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:

MMs03070744
PUBCHEM-ZINC03755187