MMsINC Database Search


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MMsINC code: MMs03877042

Type: Ionized
Formula: C₁₃H₁₂NO₅-

SMILES:

O(C(=O)C)c1cc(ccc1)\C=C(/NC(=O)C)\C(=O)[O-]

InChI:

InChI=1/C13H13NO5/c1-8(15)14-12(13(17)18)7-10-4-3-5-11(6-10)19-9(2)16/h3-7H,1-2H3,(H,14,15)(H,17,18)/p-1/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5615 kcal/mol

Physical Properties
Molecular Weight: 262.241 g/mol	logS: -2.71955	SlogP: -0.1612	Reactive groups: 0

Topological Properties
Globularity: 0.0675483	Sterimol/B1: 2.99273	Sterimol/B2: 3.55466	Sterimol/B3: 4.82587
Sterimol/B4: 6.16659	Sterimol/L: 15.1443

Surface and Volume Properties
Accessible surface: 494.238	Positive charged surface: 257.917	Negative charged surface: 236.32	Volume: 238
Hydrophobic surface: 328.662	Hydrophilic surface: 165.576

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:

MMs03877041
PUBCHEM-ZINC06856825