MMsINC Database Search


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MMsINC code: MMs00091218

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7529 kcal/mol

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

Topological Properties
Globularity: 0.285938	Sterimol/B1: 3.4973	Sterimol/B2: 3.56334	Sterimol/B3: 4.39774
Sterimol/B4: 5.72664	Sterimol/L: 12.0864

Surface and Volume Properties
Accessible surface: 460.009	Positive charged surface: 203.671	Negative charged surface: 256.338	Volume: 240.375
Hydrophobic surface: 378.075	Hydrophilic surface: 81.934

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

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Ions/Tautomers related molecules: no related molecules available.