MMsINC Database Search


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MMsINC code: MMs02341279

Type: Ionized
Formula: C₁₂H₁₂NO₅-

SMILES:

O(C(=O)CNC(=O)c1ccccc1C(=O)[O-])CC

InChI:

InChI=1/C12H13NO5/c1-2-18-10(14)7-13-11(15)8-5-3-4-6-9(8)12(16)17/h3-6H,2,7H2,1H3,(H,13,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8386 kcal/mol

Physical Properties
Molecular Weight: 250.23 g/mol	logS: -2.49624	SlogP: -0.657	Reactive groups: 1

Topological Properties
Globularity: 0.0491153	Sterimol/B1: 2.83579	Sterimol/B2: 3.86654	Sterimol/B3: 4.10404
Sterimol/B4: 4.88847	Sterimol/L: 15.5564

Surface and Volume Properties
Accessible surface: 472.964	Positive charged surface: 271.426	Negative charged surface: 201.538	Volume: 223.125
Hydrophobic surface: 297.709	Hydrophilic surface: 175.255

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:

MMs02341278
NCID-ZINC01715412