MMsINC Database Search


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MMsINC code: MMs02543874

Type: Neutral
Formula: C₁₆H₁₀BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)c1[nH]c2c(cccc2)c1C(O)=O

InChI:

InChI=1/C16H10BrNO3/c17-10-7-5-9(6-8-10)15(19)14-13(16(20)21)11-3-1-2-4-12(11)18-14/h1-8,18H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1599 kcal/mol

Physical Properties
Molecular Weight: 344.164 g/mol	logS: -4.9603	SlogP: 3.8596	Reactive groups: 0

Topological Properties
Globularity: 0.0236796	Sterimol/B1: 2.45158	Sterimol/B2: 3.35649	Sterimol/B3: 3.59703
Sterimol/B4: 6.76736	Sterimol/L: 15.5253

Surface and Volume Properties
Accessible surface: 518.205	Positive charged surface: 199.386	Negative charged surface: 313.254	Volume: 271.625
Hydrophobic surface: 390.449	Hydrophilic surface: 127.756

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

MMs02543875
OAKWOOD-ZINC02510915