MMsINC Database Search


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

MMsINC code: MMs00706145

Type: Neutral
Formula: C₁₄H₂₄NO₄P

SMILES:

P(OCC(C)C)(OCC(C)C)(=O)C(O)c1cccnc1

InChI:

InChI=1/C14H24NO4P/c1-11(2)9-18-20(17,19-10-12(3)4)14(16)13-6-5-7-15-8-13/h5-8,11-12,14,16H,9-10H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2288 kcal/mol

Physical Properties
Molecular Weight: 301.323 g/mol	logS: -1.26083	SlogP: 2.6361	Reactive groups: 0

Topological Properties
Globularity: 0.150555	Sterimol/B1: 2.4506	Sterimol/B2: 2.76576	Sterimol/B3: 4.60592
Sterimol/B4: 8.59911	Sterimol/L: 15.121

Surface and Volume Properties
Accessible surface: 551.703	Positive charged surface: 386.136	Negative charged surface: 165.566	Volume: 297.75
Hydrophobic surface: 398.521	Hydrophilic surface: 153.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.