MMsINC Database Search


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MMsINC code: MMs00574579

Type: Ionized
Formula: C₁₅H₇BrNO₅-

SMILES:

Brc1cc2C=Cc3cc(C(=O)[O-])c([N+](=O)[O-])cc3Oc2cc1

InChI:

InChI=1/C15H8BrNO5/c16-10-3-4-13-8(5-10)1-2-9-6-11(15(18)19)12(17(20)21)7-14(9)22-13/h1-7H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4947 kcal/mol

Physical Properties
Molecular Weight: 361.127 g/mol	logS: -5.87984	SlogP: 2.9969	Reactive groups: 0

Topological Properties
Globularity: 0.0589497	Sterimol/B1: 3.08203	Sterimol/B2: 3.47492	Sterimol/B3: 3.47511
Sterimol/B4: 6.14058	Sterimol/L: 14.7738

Surface and Volume Properties
Accessible surface: 499.537	Positive charged surface: 158.68	Negative charged surface: 340.857	Volume: 265.5
Hydrophobic surface: 343.246	Hydrophilic surface: 156.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00574578
CHEMBLOCK-ZINC04727569