PUBCHEM-ZINC05847330

MMsINC code: MMs03414478

• Type: Neutral
• Formula: C₉H₁₅N₂O₈P
• SMILES: P(OCC1OC(N2CCC(=O)NC2=O)CC1O)(O)(O)=O
• InChI: InChI=1/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h5-6,8,12H,1-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

Potential Energy
Epot(MMFF94)=-70.4682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.199 g/mol
• logS: 0.32711
• SlogP: -2.5567
• Reactive groups: 0

Topological Properties

• Globularity: 0.118912
• Sterimol/B1: 2.95915
• Sterimol/B2: 3.00996
• Sterimol/B3: 4.53763
• Sterimol/B4: 6.89456
• Sterimol/L: 14.125

Surface and Volume Properties

• Accessible surface: 499.621
• Positive charged surface: 320.262
• Negative charged surface: 179.359
• Volume: 239.375
• Hydrophobic surface: 186.573
• Hydrophilic surface: 313.048

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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