MMsINC Database Search


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

MMsINC code: MMs02874032

Type: Neutral
Formula: C₁₈H₁₆BrNO₅

SMILES:

Brc1oc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(OCC=C)=O

InChI:

InChI=1/C18H16BrNO5/c1-3-10-24-18(22)14(11-12-4-6-13(23-2)7-5-12)20-17(21)15-8-9-16(19)25-15/h3-9,11H,1,10H2,2H3,(H,20,21)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.346 kcal/mol

Physical Properties
Molecular Weight: 406.232 g/mol	logS: -5.97828	SlogP: 3.5508	Reactive groups: 0

Topological Properties
Globularity: 0.0349475	Sterimol/B1: 2.11612	Sterimol/B2: 2.9521	Sterimol/B3: 4.107
Sterimol/B4: 10.9812	Sterimol/L: 16.6562

Surface and Volume Properties
Accessible surface: 637.771	Positive charged surface: 329.274	Negative charged surface: 308.497	Volume: 336.25
Hydrophobic surface: 496.874	Hydrophilic surface: 140.897

Pharmacophoric Properties
Hydrogen bond donors: 1	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.