MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03329687

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

Oc1ccc(cc1)CC(N/C(/O)=C\C(=O)C)C(O)=O

InChI:

InChI=1/C13H15NO5/c1-8(15)6-12(17)14-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-6,11,14,16-17H,7H2,1H3,(H,18,19)/b12-6+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9465 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -1.39531	SlogP: 0.96587	Reactive groups: 1

Topological Properties
Globularity: 0.154126	Sterimol/B1: 2.35986	Sterimol/B2: 3.18448	Sterimol/B3: 4.10372
Sterimol/B4: 9.04183	Sterimol/L: 12.0324

Surface and Volume Properties
Accessible surface: 476.468	Positive charged surface: 282.499	Negative charged surface: 193.968	Volume: 242.375
Hydrophobic surface: 285.267	Hydrophilic surface: 191.201

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules