NANOSIN-ZINC04742305

MMsINC code: MMs02210738

• 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)=32.2383 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: 0.0618383
• Sterimol/B1: 1.969
• Sterimol/B2: 3.68176
• Sterimol/B3: 4.46598
• Sterimol/B4: 5.45037
• Sterimol/L: 17.3169

Surface and Volume Properties

• Accessible surface: 555.898
• Positive charged surface: 384.806
• Negative charged surface: 171.092
• Volume: 276.25
• Hydrophobic surface: 270.925
• Hydrophilic surface: 284.973

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