MMsINC Database Search


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MMsINC code: MMs03201583

Type: Neutral
Formula: C₆H₁₅N₂O₅P

SMILES:

P(O)(O)(=O)NCCCCC(N)C(O)=O

InChI:

InChI=1/C6H15N2O5P/c7-5(6(9)10)3-1-2-4-8-14(11,12)13/h5H,1-4,7H2,(H,9,10)(H3,8,11,12,13)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-65.6377 kcal/mol

Physical Properties
Molecular Weight: 226.169 g/mol	logS: 1.08918	SlogP: -1.8193	Reactive groups: 0

Topological Properties
Globularity: 0.0744625	Sterimol/B1: 2.83324	Sterimol/B2: 3.27006	Sterimol/B3: 3.39497
Sterimol/B4: 3.92753	Sterimol/L: 14.0903

Surface and Volume Properties
Accessible surface: 431.039	Positive charged surface: 271.561	Negative charged surface: 159.478	Volume: 190.375
Hydrophobic surface: 121.404	Hydrophilic surface: 309.635

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