MMsINC Database Search


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MMsINC code: MMs02946103

Type: Ionized
Formula: C₁₃H₁₂NO₅-

SMILES:

O(C(=O)C(NC(=O)\C=C\C(=O)[O-])c1ccccc1)C

InChI:

InChI=1/C13H13NO5/c1-19-13(18)12(9-5-3-2-4-6-9)14-10(15)7-8-11(16)17/h2-8,12H,1H3,(H,14,15)(H,16,17)/p-1/b8-7+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2233 kcal/mol

Physical Properties
Molecular Weight: 262.241 g/mol	logS: -2.70129	SlogP: -0.5815	Reactive groups: 0

Topological Properties
Globularity: 0.133451	Sterimol/B1: 2.16623	Sterimol/B2: 3.62778	Sterimol/B3: 3.87059
Sterimol/B4: 8.58799	Sterimol/L: 14.1842

Surface and Volume Properties
Accessible surface: 505.192	Positive charged surface: 265.412	Negative charged surface: 239.78	Volume: 241.375
Hydrophobic surface: 315.887	Hydrophilic surface: 189.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02946102
PUBCHEM-ZINC02865104