MMsINC Database Search


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

MMsINC code: MMs03422165

Type: Ionized
Formula: C₁₂H₁₆O₅P-

SMILES:

P(OCC)(O)(=O)CC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C12H17O5P/c1-2-17-18(15,16)9-11(12(13)14)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14)(H,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.1739 kcal/mol

Physical Properties
Molecular Weight: 271.229 g/mol	logS: -1.43555	SlogP: -0.25313	Reactive groups: 0

Topological Properties
Globularity: 0.11176	Sterimol/B1: 2.12356	Sterimol/B2: 3.30774	Sterimol/B3: 3.83563
Sterimol/B4: 7.04242	Sterimol/L: 12.9013

Surface and Volume Properties
Accessible surface: 483.903	Positive charged surface: 273.153	Negative charged surface: 210.75	Volume: 246.125
Hydrophobic surface: 345.865	Hydrophilic surface: 138.038

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

Parent related molecule:

MMs03422164
PUBCHEM-ZINC05861672