MMsINC Database Search


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MMsINC code: MMs02805392

Type: Ionized
Formula: C₁₃H₁₄NO₅-

SMILES:

O1CC(N(CC1)C(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C13H15NO5/c15-12(16)11-9-18-7-6-14(11)13(17)19-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2778 kcal/mol

Physical Properties
Molecular Weight: 264.257 g/mol	logS: -2.04961	SlogP: 0.0403	Reactive groups: 0

Topological Properties
Globularity: 0.0634728	Sterimol/B1: 3.12999	Sterimol/B2: 3.75546	Sterimol/B3: 3.84542
Sterimol/B4: 5.19532	Sterimol/L: 14.3878

Surface and Volume Properties
Accessible surface: 482.348	Positive charged surface: 294.057	Negative charged surface: 188.292	Volume: 238.875
Hydrophobic surface: 355.854	Hydrophilic surface: 126.494

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02805391
PUBCHEM-ZINC01436049