MMsINC Database Search


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

MMsINC code: MMs03079224

Type: Neutral
Formula: C₇H₁₂NO₈P

SMILES:

P(OC(=O)CCC(NC(=O)C)C(O)=O)(O)(O)=O

InChI:

InChI=1/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-58.2259 kcal/mol

Physical Properties
Molecular Weight: 269.146 g/mol	logS: 0.29943	SlogP: -2.0784	Reactive groups: 0

Topological Properties
Globularity: 0.0646385	Sterimol/B1: 2.19053	Sterimol/B2: 3.12022	Sterimol/B3: 3.26444
Sterimol/B4: 7.63517	Sterimol/L: 13.7305

Surface and Volume Properties
Accessible surface: 462.689	Positive charged surface: 255.257	Negative charged surface: 207.432	Volume: 204.375
Hydrophobic surface: 151.068	Hydrophilic surface: 311.621

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs03079225
PUBCHEM-ZINC03870082