MMsINC Database Search


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MMsINC code: MMs02302682

Type: Neutral
Formula: C₁₀H₁₀BrNO₄

SMILES:

Brc1cc(C(O)=O)c(NC(C(O)=O)C)cc1

InChI:

InChI=1/C10H10BrNO4/c1-5(9(13)14)12-8-3-2-6(11)4-7(8)10(15)16/h2-5,12H,1H3,(H,13,14)(H,15,16)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.83 kcal/mol

Physical Properties
Molecular Weight: 288.097 g/mol	logS: -2.56418	SlogP: 2.0323	Reactive groups: 0

Topological Properties
Globularity: 0.074227	Sterimol/B1: 2.24268	Sterimol/B2: 3.75994	Sterimol/B3: 3.80384
Sterimol/B4: 6.00605	Sterimol/L: 13.071

Surface and Volume Properties
Accessible surface: 440.855	Positive charged surface: 208.196	Negative charged surface: 232.66	Volume: 215.625
Hydrophobic surface: 241.161	Hydrophilic surface: 199.694

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs02302683
NCID-ZINC01666479