MMsINC Database Search


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

MMsINC code: MMs03791093

Type: Neutral
Formula: C₉H₁₂N₂O₄

SMILES:

Oc1cc(O)c(N)cc1CC(N)C(O)=O

InChI:

InChI=1/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6319 kcal/mol

Physical Properties
Molecular Weight: 212.205 g/mol	logS: -0.10409	SlogP: -0.36563	Reactive groups: 0

Topological Properties
Globularity: 0.0659003	Sterimol/B1: 2.79699	Sterimol/B2: 2.99419	Sterimol/B3: 3.27981
Sterimol/B4: 5.13612	Sterimol/L: 12.0408

Surface and Volume Properties
Accessible surface: 397.789	Positive charged surface: 264.328	Negative charged surface: 133.46	Volume: 186.75
Hydrophobic surface: 132.948	Hydrophilic surface: 264.841

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs03791094
PUBCHEM-ZINC06547931