MMsINC Database Search


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

MMsINC code: MMs02554163

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O(C(=O)c1ccc(cc1)CNC(=O)\C=C\C(O)=O)C

InChI:

InChI=1/C13H13NO5/c1-19-13(18)10-4-2-9(3-5-10)8-14-11(15)6-7-12(16)17/h2-7H,8H2,1H3,(H,14,15)(H,16,17)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2541 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -2.4144	SlogP: 0.9966	Reactive groups: 0

Topological Properties
Globularity: 0.0481494	Sterimol/B1: 2.8173	Sterimol/B2: 3.47716	Sterimol/B3: 3.91335
Sterimol/B4: 5.19267	Sterimol/L: 18.2013

Surface and Volume Properties
Accessible surface: 518.583	Positive charged surface: 317.17	Negative charged surface: 201.412	Volume: 241
Hydrophobic surface: 315.135	Hydrophilic surface: 203.448

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02554164
OTAVA-ZINC00115322