MMsINC Database Search


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MMsINC code: MMs01084754

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1cc2c3c(n(c2cc1)CC(O)CO)cccc3

InChI:

InChI=1/C15H14BrNO2/c16-10-5-6-15-13(7-10)12-3-1-2-4-14(12)17(15)8-11(19)9-18/h1-7,11,18-19H,8-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1347 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.10078	SlogP: 3.1766	Reactive groups: 0

Topological Properties
Globularity: 0.0592214	Sterimol/B1: 2.79909	Sterimol/B2: 2.88123	Sterimol/B3: 3.08434
Sterimol/B4: 9.40135	Sterimol/L: 13.3124

Surface and Volume Properties
Accessible surface: 498.821	Positive charged surface: 239.167	Negative charged surface: 248.797	Volume: 267.375
Hydrophobic surface: 415.306	Hydrophilic surface: 83.515

Pharmacophoric Properties
Hydrogen bond donors: 2	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.