MMsINC Database Search


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

MMsINC code: MMs03507086

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

Oc1cc(ccc1O)C(C(N)C(O)=O)C

InChI:

InChI=1/C10H13NO4/c1-5(9(11)10(14)15)6-2-3-7(12)8(13)4-6/h2-5,9,12-13H,11H2,1H3,(H,14,15)/t5-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3333 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -0.58498	SlogP: 0.6132	Reactive groups: 0

Topological Properties
Globularity: 0.124012	Sterimol/B1: 2.25085	Sterimol/B2: 3.67277	Sterimol/B3: 4.01408
Sterimol/B4: 4.92438	Sterimol/L: 12.2791

Surface and Volume Properties
Accessible surface: 404.476	Positive charged surface: 259.188	Negative charged surface: 145.288	Volume: 190.375
Hydrophobic surface: 163.571	Hydrophilic surface: 240.905

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

MMs03507087
PUBCHEM-ZINC06037088