MMsINC Database Search


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MMsINC code: MMs00772113

Type: Ionized
Formula: C₁₂H₁₀NO₅-

SMILES:

O(C(=O)c1ccc(NC(=O)\C=C/C(=O)[O-])cc1)C

InChI:

InChI=1/C12H11NO5/c1-18-12(17)8-2-4-9(5-3-8)13-10(14)6-7-11(15)16/h2-7H,1H3,(H,13,14)(H,15,16)/p-1/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.785 kcal/mol

Physical Properties
Molecular Weight: 248.214 g/mol	logS: -2.73081	SlogP: -0.2822	Reactive groups: 0

Topological Properties
Globularity: 0.00410755	Sterimol/B1: 2.38455	Sterimol/B2: 2.38726	Sterimol/B3: 3.75812
Sterimol/B4: 4.98456	Sterimol/L: 15.1486

Surface and Volume Properties
Accessible surface: 456.203	Positive charged surface: 252.272	Negative charged surface: 203.93	Volume: 219.25
Hydrophobic surface: 281.935	Hydrophilic surface: 174.268

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:

MMs00772112
CHEMBRIDGE-ZINC04579535