MMsINC Database Search


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MMsINC code: MMs02284613

Type: Ionized
Formula: C₁₃H₁₄NO₆-

SMILES:

O(C(=O)C(NC(OCc1ccccc1)=O)C(=O)[O-])CC

InChI:

InChI=1/C13H15NO6/c1-2-19-12(17)10(11(15)16)14-13(18)20-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,18)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4542 kcal/mol

Physical Properties
Molecular Weight: 280.256 g/mol	logS: -2.5995	SlogP: -0.1392	Reactive groups: 0

Topological Properties
Globularity: 0.0587023	Sterimol/B1: 2.90091	Sterimol/B2: 3.34737	Sterimol/B3: 3.97611
Sterimol/B4: 5.78086	Sterimol/L: 16.9994

Surface and Volume Properties
Accessible surface: 537.346	Positive charged surface: 302.138	Negative charged surface: 235.208	Volume: 253.375
Hydrophobic surface: 339.7	Hydrophilic surface: 197.646

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:

MMs02284612
NCID-ZINC01642985