MMsINC Database Search


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MMsINC code: MMs01355517

Type: Neutral
Formula: C₁₀H₈BrNO₄

SMILES:

Brc1cc(cnc1)C(OC1CCOC1=O)=O

InChI:

InChI=1/C10H8BrNO4/c11-7-3-6(4-12-5-7)9(13)16-8-1-2-15-10(8)14/h3-5,8H,1-2H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7404 kcal/mol

Physical Properties
Molecular Weight: 286.081 g/mol	logS: -2.35764	SlogP: 1.3164	Reactive groups: 0

Topological Properties
Globularity: 0.0524711	Sterimol/B1: 2.77303	Sterimol/B2: 3.07012	Sterimol/B3: 3.60736
Sterimol/B4: 4.56046	Sterimol/L: 14.2959

Surface and Volume Properties
Accessible surface: 436.775	Positive charged surface: 235.139	Negative charged surface: 201.636	Volume: 210.375
Hydrophobic surface: 324.635	Hydrophilic surface: 112.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.