MMsINC Database Search


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MMsINC code: MMs02268559

Type: Neutral
Formula: C₆H₁₅N₂O₅P

SMILES:

P(O)(O)(=O)C(N)CCCC(N)C(O)=O

InChI:

InChI=1/C6H15N2O5P/c7-4(6(9)10)2-1-3-5(8)14(11,12)13/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.9042 kcal/mol

Physical Properties
Molecular Weight: 226.169 g/mol	logS: 1.21438	SlogP: -2.0391	Reactive groups: 0

Topological Properties
Globularity: 0.129576	Sterimol/B1: 3.14886	Sterimol/B2: 3.57621	Sterimol/B3: 3.82597
Sterimol/B4: 4.09646	Sterimol/L: 12.4412

Surface and Volume Properties
Accessible surface: 416.939	Positive charged surface: 273.942	Negative charged surface: 142.997	Volume: 188.5
Hydrophobic surface: 98.3082	Hydrophilic surface: 318.6308

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.