MMsINC Database Search


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MMsINC code: MMs00560848

Type: Ionized
Formula: C₁₇H₁₄BrClNO₄-

SMILES:

Brc1cc(ccc1OC)C(=O)NC(CC(=O)[O-])c1ccc(Cl)cc1

InChI:

InChI=1/C17H15BrClNO4/c1-24-15-7-4-11(8-13(15)18)17(23)20-14(9-16(21)22)10-2-5-12(19)6-3-10/h2-8,14H,9H2,1H3,(H,20,23)(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5737 kcal/mol

Physical Properties
Molecular Weight: 411.659 g/mol	logS: -5.31218	SlogP: 2.8177	Reactive groups: 0

Topological Properties
Globularity: 0.06315	Sterimol/B1: 3.62564	Sterimol/B2: 3.71891	Sterimol/B3: 4.93758
Sterimol/B4: 7.4174	Sterimol/L: 16.2467

Surface and Volume Properties
Accessible surface: 601.897	Positive charged surface: 275.906	Negative charged surface: 325.991	Volume: 327.125
Hydrophobic surface: 493.518	Hydrophilic surface: 108.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00560847
CHEMBLOCK-ZINC04601268