MMsINC Database Search


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MMsINC code: MMs02807961

Type: Ionized
Formula: C₁₃H₁₂NO₅-

SMILES:

O=C1N(C(CC)CO)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C13H13NO5/c1-2-8(6-15)14-11(16)9-4-3-7(13(18)19)5-10(9)12(14)17/h3-5,8,15H,2,6H2,1H3,(H,18,19)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3586 kcal/mol

Physical Properties
Molecular Weight: 262.241 g/mol	logS: -2.49102	SlogP: -0.583	Reactive groups: 0

Topological Properties
Globularity: 0.116639	Sterimol/B1: 2.28298	Sterimol/B2: 2.36622	Sterimol/B3: 4.86781
Sterimol/B4: 5.82092	Sterimol/L: 13.4844

Surface and Volume Properties
Accessible surface: 447.004	Positive charged surface: 238.141	Negative charged surface: 208.863	Volume: 229.125
Hydrophobic surface: 250.927	Hydrophilic surface: 196.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02807960
PUBCHEM-ZINC01457072