MMsINC Database Search


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

MMsINC code: MMs00091217

Type: Neutral
Formula: C₁₄H₁₀BrNO₂

SMILES:

Brc1ccc(cc1)C1Oc2c(cccc2)C(=O)N1

InChI:

InChI=1/C14H10BrNO2/c15-10-7-5-9(6-8-10)14-16-13(17)11-3-1-2-4-12(11)18-14/h1-8,14H,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4444 kcal/mol

Physical Properties
Molecular Weight: 304.143 g/mol	logS: -4.46925	SlogP: 3.3656	Reactive groups: 0

Topological Properties
Globularity: 0.0529794	Sterimol/B1: 2.86489	Sterimol/B2: 3.30213	Sterimol/B3: 3.89488
Sterimol/B4: 4.85861	Sterimol/L: 15.5491

Surface and Volume Properties
Accessible surface: 471.032	Positive charged surface: 205.254	Negative charged surface: 265.778	Volume: 241.375
Hydrophobic surface: 401.999	Hydrophilic surface: 69.033

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.