MMsINC Database Search


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MMsINC code: MMs03201303

Type: Neutral
Formula: C₆H₁₃N₂O₆P

SMILES:

P(O)(O)(=O)CNC(CCC(=O)N)C(O)=O

InChI:

InChI=1/C6H13N2O6P/c7-5(9)2-1-4(6(10)11)8-3-15(12,13)14/h4,8H,1-3H2,(H2,7,9)(H,10,11)(H2,12,13,14)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.16083 kcal/mol

Physical Properties
Molecular Weight: 240.152 g/mol	logS: 1.24845	SlogP: -2.6403	Reactive groups: 0

Topological Properties
Globularity: 0.131711	Sterimol/B1: 2.96661	Sterimol/B2: 3.41731	Sterimol/B3: 4.67689
Sterimol/B4: 5.39318	Sterimol/L: 11.5371

Surface and Volume Properties
Accessible surface: 415.439	Positive charged surface: 254.932	Negative charged surface: 160.507	Volume: 189.375
Hydrophobic surface: 84.61	Hydrophilic surface: 330.829

Pharmacophoric Properties
Hydrogen bond donors: 7	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

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Ions/Tautomers related molecules

MMs03201304
PUBCHEM-ZINC05112887