MMsINC Database Search


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

MMsINC code: MMs02358659

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

OC(=O)C(C(NC(=O)c1ccccc1)C(O)=O)C

InChI:

InChI=1/C12H13NO5/c1-7(11(15)16)9(12(17)18)13-10(14)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2964 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -1.60638	SlogP: 0.5903	Reactive groups: 0

Topological Properties
Globularity: 0.140023	Sterimol/B1: 2.22315	Sterimol/B2: 3.43843	Sterimol/B3: 4.82046
Sterimol/B4: 5.77875	Sterimol/L: 12.2849

Surface and Volume Properties
Accessible surface: 452.816	Positive charged surface: 244.173	Negative charged surface: 208.643	Volume: 223.875
Hydrophobic surface: 242.914	Hydrophilic surface: 209.902

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02358660
NCID-ZINC01737933