MMsINC Database Search


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MMsINC code: MMs02372197

Type: Neutral
Formula: C₆H₁₃N₂O₆P

SMILES:

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

InChI:

InChI=1/C6H13N2O6P/c7-4(6(10)11)1-2-5(9)8-3-15(12,13)14/h4H,1-3,7H2,(H,8,9)(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)=-11.5835 kcal/mol

Physical Properties
Molecular Weight: 240.152 g/mol	logS: 1.43002	SlogP: -2.6403	Reactive groups: 0

Topological Properties
Globularity: 0.0994103	Sterimol/B1: 2.95949	Sterimol/B2: 3.22939	Sterimol/B3: 3.64757
Sterimol/B4: 3.80977	Sterimol/L: 13.9631

Surface and Volume Properties
Accessible surface: 436.985	Positive charged surface: 278.305	Negative charged surface: 158.68	Volume: 191.5
Hydrophobic surface: 117.069	Hydrophilic surface: 319.916

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: no related molecules available.