MMsINC Database Search


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

MMsINC code: MMs01854256

Type: Ionized
Formula: C₁₄H₁₈O₅P-

SMILES:

P(OCC)(OCC)(=O)C1Cc2c(cccc2)C1C(=O)[O-]

InChI:

InChI=1/C14H19O5P/c1-3-18-20(17,19-4-2)12-9-10-7-5-6-8-11(10)13(12)14(15)16/h5-8,12-13H,3-4,9H2,1-2H3,(H,15,16)/p-1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4201 kcal/mol

Physical Properties
Molecular Weight: 297.267 g/mol	logS: -2.40989	SlogP: 0.64067	Reactive groups: 0

Topological Properties
Globularity: 0.166924	Sterimol/B1: 2.38312	Sterimol/B2: 3.66141	Sterimol/B3: 4.76428
Sterimol/B4: 8.50603	Sterimol/L: 13.0583

Surface and Volume Properties
Accessible surface: 526.662	Positive charged surface: 317.247	Negative charged surface: 209.415	Volume: 273.375
Hydrophobic surface: 378.079	Hydrophilic surface: 148.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01854255
IBS-ZINC02408065