MMsINC Database Search


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

MMsINC code: MMs01895408

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

OC(=O)C(NCC(O)=O)Cc1ccccc1

InChI:

InChI=1/C11H13NO4/c13-10(14)7-12-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9434 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.17853	SlogP: 0.35647	Reactive groups: 0

Topological Properties
Globularity: 0.157681	Sterimol/B1: 3.08144	Sterimol/B2: 3.69137	Sterimol/B3: 4.22469
Sterimol/B4: 6.33925	Sterimol/L: 10.8889

Surface and Volume Properties
Accessible surface: 433.513	Positive charged surface: 251.043	Negative charged surface: 182.47	Volume: 207.875
Hydrophobic surface: 244.743	Hydrophilic surface: 188.77

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

MMs01895409
IBS-ZINC04811775