MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02803061

Type: Neutral
Formula: C₁₈H₁₁BrN₂O₄

SMILES:

Brc1cc(ccc1O)-c1oc2c(n1)cc(NC(=O)c1occc1)cc2

InChI:

InChI=1/C18H11BrN2O4/c19-12-8-10(3-5-14(12)22)18-21-13-9-11(4-6-15(13)25-18)20-17(23)16-2-1-7-24-16/h1-9,22H,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4323 kcal/mol

Physical Properties
Molecular Weight: 399.2 g/mol	logS: -7.15055	SlogP: 4.8082	Reactive groups: 0

Topological Properties
Globularity: 0.00695257	Sterimol/B1: 2.53336	Sterimol/B2: 2.7697	Sterimol/B3: 4.21701
Sterimol/B4: 6.90916	Sterimol/L: 19.3061

Surface and Volume Properties
Accessible surface: 603.098	Positive charged surface: 282.716	Negative charged surface: 320.382	Volume: 313.125
Hydrophobic surface: 467.192	Hydrophilic surface: 135.906

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.