MMsINC Database Search


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

MMsINC code: MMs02857705

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

OC(=O)C(N)(CCC(O)=O)c1ccccc1

InChI:

InChI=1/C11H13NO4/c12-11(10(15)16,7-6-9(13)14)8-4-2-1-3-5-8/h1-5H,6-7,12H2,(H,13,14)(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9871 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.12517	SlogP: 1.1015	Reactive groups: 0

Topological Properties
Globularity: 0.134088	Sterimol/B1: 3.20975	Sterimol/B2: 3.37822	Sterimol/B3: 3.96515
Sterimol/B4: 5.10809	Sterimol/L: 13.0912

Surface and Volume Properties
Accessible surface: 416.754	Positive charged surface: 241.876	Negative charged surface: 174.878	Volume: 203.375
Hydrophobic surface: 204.609	Hydrophilic surface: 212.145

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02857706
PUBCHEM-ZINC02025544