MMsINC Database Search


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MMsINC code: MMs02932502

Type: Ionized
Formula: C₁₆H₁₁BrNO₄-

SMILES:

Brc1oc(cc1)C(=O)N\C(=C/C=C/c1ccccc1)\C(=O)[O-]

InChI:

InChI=1/C16H12BrNO4/c17-14-10-9-13(22-14)15(19)18-12(16(20)21)8-4-7-11-5-2-1-3-6-11/h1-10H,(H,18,19)(H,20,21)/p-1/b7-4+,12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3333 kcal/mol

Physical Properties
Molecular Weight: 361.171 g/mol	logS: -6.09906	SlogP: 2.1191	Reactive groups: 0

Topological Properties
Globularity: 0.0410782	Sterimol/B1: 3.13922	Sterimol/B2: 3.24564	Sterimol/B3: 4.99394
Sterimol/B4: 7.48995	Sterimol/L: 14.8968

Surface and Volume Properties
Accessible surface: 584.919	Positive charged surface: 217.216	Negative charged surface: 367.703	Volume: 294
Hydrophobic surface: 462.177	Hydrophilic surface: 122.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02932501
PUBCHEM-ZINC02821355