MMsINC Database Search


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MMsINC code: MMs03539407

Type: Neutral
Formula: C₈H₁₄N₂O₆P₂

SMILES:

P(O)(O)(=O)C(N)c1ccc(cc1)C(P(O)(O)=O)N

InChI:

InChI=1/C8H14N2O6P2/c9-7(17(11,12)13)5-1-2-6(4-3-5)8(10)18(14,15)16/h1-4,7-8H,9-10H2,(H2,11,12,13)(H2,14,15,16)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1271 kcal/mol

Physical Properties
Molecular Weight: 296.156 g/mol	logS: 0.86286	SlogP: -1.9928	Reactive groups: 0

Topological Properties
Globularity: 0.139178	Sterimol/B1: 2.43572	Sterimol/B2: 3.55232	Sterimol/B3: 4.47019
Sterimol/B4: 4.98872	Sterimol/L: 14.3027

Surface and Volume Properties
Accessible surface: 470.67	Positive charged surface: 272.065	Negative charged surface: 198.605	Volume: 230.125
Hydrophobic surface: 122.736	Hydrophilic surface: 347.934

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.