MMsINC Database Search


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

MMsINC code: MMs03287316

Type: Neutral
Formula: C₁₇H₂₈NO₅P

SMILES:

P(Oc1ccccc1C(OC(C)C)=O)(OCC)(=O)NC(CC)(C)C

InChI:

InChI=1/C17H28NO5P/c1-7-17(5,6)18-24(20,21-8-2)23-15-12-10-9-11-14(15)16(19)22-13(3)4/h9-13H,7-8H2,1-6H3,(H,18,20)/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4472 kcal/mol

Physical Properties
Molecular Weight: 357.387 g/mol	logS: -3.55751	SlogP: 3.4832	Reactive groups: 0

Topological Properties
Globularity: 0.136207	Sterimol/B1: 2.14867	Sterimol/B2: 2.84853	Sterimol/B3: 4.85013
Sterimol/B4: 8.85953	Sterimol/L: 14.8913

Surface and Volume Properties
Accessible surface: 618.491	Positive charged surface: 408.932	Negative charged surface: 209.56	Volume: 347.625
Hydrophobic surface: 459.356	Hydrophilic surface: 159.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.