MMsINC Database Search


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

MMsINC code: MMs03791094

Type: Ionized
Formula: C₉H₁₁N₂O₄-

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)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8641 kcal/mol

Physical Properties
Molecular Weight: 211.197 g/mol	logS: -0.36454	SlogP: -1.70033	Reactive groups: 0

Topological Properties
Globularity: 0.0468175	Sterimol/B1: 2.86815	Sterimol/B2: 3.12194	Sterimol/B3: 3.18101
Sterimol/B4: 5.29842	Sterimol/L: 12.1106

Surface and Volume Properties
Accessible surface: 389.196	Positive charged surface: 224.299	Negative charged surface: 164.897	Volume: 183.625
Hydrophobic surface: 139.561	Hydrophilic surface: 249.635

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs03791093
PUBCHEM-ZINC06547931