MMsINC Database Search


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MMsINC code: MMs00668675

Type: Neutral
Formula: C₁₄H₁₀BrNO₅

SMILES:

Brc1cc(C(OCc2cc([N+](=O)[O-])ccc2)=O)c(O)cc1

InChI:

InChI=1/C14H10BrNO5/c15-10-4-5-13(17)12(7-10)14(18)21-8-9-2-1-3-11(6-9)16(19)20/h1-7,17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2731 kcal/mol

Physical Properties
Molecular Weight: 352.14 g/mol	logS: -5.05318	SlogP: 3.6863	Reactive groups: 0

Topological Properties
Globularity: 0.0960627	Sterimol/B1: 2.49661	Sterimol/B2: 3.78339	Sterimol/B3: 6.11726
Sterimol/B4: 6.31195	Sterimol/L: 15.1658

Surface and Volume Properties
Accessible surface: 534.899	Positive charged surface: 216.444	Negative charged surface: 318.454	Volume: 269.625
Hydrophobic surface: 371.561	Hydrophilic surface: 163.338

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.