NANOSIN-ZINC04742309

MMsINC code: MMs02210741

• Type: Ionized
• Formula: C₉H₂₂NO₉P₂+
• SMILES: P(OCC(O)C[NH+]1CCOCC1)(O)(=O)C(P(O)(O)=O)(O)C
• InChI: InChI=1/C9H21NO9P2/c1-9(12,20(13,14)15)21(16,17)19-7-8(11)6-10-2-4-18-5-3-10/h8,11-12H,2-7H2,1H3,(H,16,17)(H2,13,14,15)/p+1/t8-,9+/m1/s1

Potential Energy
Epot(MMFF94)=-23.6156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.221 g/mol
• logS: 1.20429
• SlogP: -4.8323
• Reactive groups: 0

Topological Properties

• Globularity: 0.0868685
• Sterimol/B1: 2.34864
• Sterimol/B2: 3.04564
• Sterimol/B3: 5.00909
• Sterimol/B4: 5.07024
• Sterimol/L: 16.091

Surface and Volume Properties

• Accessible surface: 540.094
• Positive charged surface: 390.771
• Negative charged surface: 149.323
• Volume: 279.75
• Hydrophobic surface: 279.069
• Hydrophilic surface: 261.025

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0