MMsINC Database Search


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MMsINC code: MMs02322771

Type: Ionized
Formula: C₁₂H₉BrNO₅-

SMILES:

Brc1ccc(NC(=O)\C=C\C(=O)[O-])cc1C(OC)=O

InChI:

InChI=1/C12H10BrNO5/c1-19-12(18)8-6-7(2-3-9(8)13)14-10(15)4-5-11(16)17/h2-6H,1H3,(H,14,15)(H,16,17)/p-1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8596 kcal/mol

Physical Properties
Molecular Weight: 327.11 g/mol	logS: -3.8212	SlogP: 0.4803	Reactive groups: 0

Topological Properties
Globularity: 0.0138638	Sterimol/B1: 2.21352	Sterimol/B2: 2.24681	Sterimol/B3: 3.38948
Sterimol/B4: 8.03876	Sterimol/L: 15.0652

Surface and Volume Properties
Accessible surface: 504.537	Positive charged surface: 226.176	Negative charged surface: 278.361	Volume: 247.5
Hydrophobic surface: 311.706	Hydrophilic surface: 192.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02322770
NCID-ZINC01690489