MMsINC Database Search


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MMsINC code: MMs00559203

Type: Ionized
Formula: C₁₈H₁₇BrNO₅-

SMILES:

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

InChI:

InChI=1/C18H18BrNO5/c1-24-13-6-3-11(4-7-13)15(10-17(21)22)20-18(23)12-5-8-16(25-2)14(19)9-12/h3-9,15H,10H2,1-2H3,(H,20,23)(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8555 kcal/mol

Physical Properties
Molecular Weight: 407.24 g/mol	logS: -4.62827	SlogP: 2.1729	Reactive groups: 0

Topological Properties
Globularity: 0.0868892	Sterimol/B1: 2.3025	Sterimol/B2: 4.27915	Sterimol/B3: 4.51896
Sterimol/B4: 8.8542	Sterimol/L: 17.2282

Surface and Volume Properties
Accessible surface: 633.648	Positive charged surface: 353.97	Negative charged surface: 279.678	Volume: 340.5
Hydrophobic surface: 500.135	Hydrophilic surface: 133.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00559202
CHEMBLOCK-ZINC04580683