MMsINC Database Search


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

MMsINC code: MMs02819187

Type: Neutral
Formula: C₁₃H₂₀NO₄P

SMILES:

P(OCC)(OCC)(=O)\C=C\c1cnc(C)c(O)c1C

InChI:

InChI=1/C13H20NO4P/c1-5-17-19(16,18-6-2)8-7-12-9-14-11(4)13(15)10(12)3/h7-9,15H,5-6H2,1-4H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4993 kcal/mol

Physical Properties
Molecular Weight: 285.28 g/mol	logS: -1.16004	SlogP: 2.57064	Reactive groups: 0

Topological Properties
Globularity: 0.0459666	Sterimol/B1: 2.03506	Sterimol/B2: 3.57068	Sterimol/B3: 4.10527
Sterimol/B4: 8.13033	Sterimol/L: 15.4414

Surface and Volume Properties
Accessible surface: 553.968	Positive charged surface: 373.11	Negative charged surface: 180.858	Volume: 272.625
Hydrophobic surface: 406.421	Hydrophilic surface: 147.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.