MMsINC Database Search


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MMsINC code: MMs02248370

Type: Ionized
Formula: C₁₃H₁₄NO₅-

SMILES:

Oc1ccc(cc1)CC(NC(OCC=C)=O)C(=O)[O-]

InChI:

InChI=1/C13H15NO5/c1-2-7-19-13(18)14-11(12(16)17)8-9-3-5-10(15)6-4-9/h2-6,11,15H,1,7-8H2,(H,14,18)(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4961 kcal/mol

Physical Properties
Molecular Weight: 264.257 g/mol	logS: -2.05987	SlogP: -0.03463	Reactive groups: 0

Topological Properties
Globularity: 0.139834	Sterimol/B1: 3.19945	Sterimol/B2: 3.82506	Sterimol/B3: 5.64515
Sterimol/B4: 6.42546	Sterimol/L: 12.3635

Surface and Volume Properties
Accessible surface: 492.558	Positive charged surface: 275.888	Negative charged surface: 216.67	Volume: 245.75
Hydrophobic surface: 257.18	Hydrophilic surface: 235.378

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02248369
NCID-ZINC01594003