MMsINC Database Search


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

MMsINC code: MMs00025519

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O=C([O-])C(Cc1ccccc1)CC([NH3+])C(=O)[O-]

InChI:

InChI=1/C12H15NO4/c13-10(12(16)17)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,14,15)(H,16,17)/p-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.56873 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.55771	SlogP: -2.65433	Reactive groups: 0

Topological Properties
Globularity: 0.106406	Sterimol/B1: 2.85425	Sterimol/B2: 3.53466	Sterimol/B3: 4.14977
Sterimol/B4: 4.79386	Sterimol/L: 13.9481

Surface and Volume Properties
Accessible surface: 438.623	Positive charged surface: 238.754	Negative charged surface: 199.868	Volume: 219.25
Hydrophobic surface: 256.211	Hydrophilic surface: 182.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

Parent related molecule:

MMs00025518
ALFAAESAR-ZINC05225893