MMsINC Database Search


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MMsINC code: MMs03175099

Type: Neutral
Formula: C₁₁H₆BrNO₅

SMILES:

Brc1cc([N+](=O)[O-])ccc1-c1oc(cc1)C(O)=O

InChI:

InChI=1/C11H6BrNO5/c12-8-5-6(13(16)17)1-2-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1107 kcal/mol

Physical Properties
Molecular Weight: 312.075 g/mol	logS: -5.38165	SlogP: 3.3155	Reactive groups: 0

Topological Properties
Globularity: 0.0391914	Sterimol/B1: 2.3545	Sterimol/B2: 2.40485	Sterimol/B3: 3.67571
Sterimol/B4: 6.16176	Sterimol/L: 14.4117

Surface and Volume Properties
Accessible surface: 450.669	Positive charged surface: 161.407	Negative charged surface: 289.262	Volume: 218.5
Hydrophobic surface: 256.228	Hydrophilic surface: 194.441

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03175100
PUBCHEM-ZINC04822146