NANOSIN-ZINC04742309

MMsINC code: MMs02210740

• Type: Neutral
• Formula: C₉H₂₁NO₉P₂
• SMILES: P(OCC(O)CN1CCOCC1)(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)/t8-,9+/m1/s1

Potential Energy
Epot(MMFF94)=35.5976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.213 g/mol
• logS: 1.1799
• SlogP: -3.4152
• Reactive groups: 0

Topological Properties

• Globularity: 0.0502076
• Sterimol/B1: 2.43409
• Sterimol/B2: 3.48041
• Sterimol/B3: 3.77571
• Sterimol/B4: 5.87108
• Sterimol/L: 17.327

Surface and Volume Properties

• Accessible surface: 554.826
• Positive charged surface: 381.84
• Negative charged surface: 172.986
• Volume: 279
• Hydrophobic surface: 272.731
• Hydrophilic surface: 282.095

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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