MMsINC Database Search


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MMsINC code: MMs02786453

Type: Neutral
Formula: C₁₀H₁₀BrNO₃

SMILES:

Brc1cc(cc(NC(=O)C)c1)C(OC)=O

InChI:

InChI=1/C10H10BrNO3/c1-6(13)12-9-4-7(10(14)15-2)3-8(11)5-9/h3-5H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8058 kcal/mol

Physical Properties
Molecular Weight: 272.098 g/mol	logS: -3.06645	SlogP: 2.1941	Reactive groups: 0

Topological Properties
Globularity: 0.0204103	Sterimol/B1: 2.35951	Sterimol/B2: 2.46215	Sterimol/B3: 2.55705
Sterimol/B4: 7.9105	Sterimol/L: 13.4864

Surface and Volume Properties
Accessible surface: 448.714	Positive charged surface: 241.787	Negative charged surface: 206.927	Volume: 209.5
Hydrophobic surface: 357.275	Hydrophilic surface: 91.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.