IBS-ZINC04029826

MMsINC code: MMs01876066

• Type: Neutral
• Formula: C₁₀H₂₀NO₆P
• SMILES: P(O)(=O)(CCC(N)(C(C)C)C(O)=O)CCC(O)=O
• InChI: InChI=1/C10H20NO6P/c1-7(2)10(11,9(14)15)4-6-18(16,17)5-3-8(12)13/h7H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=36.7337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.245 g/mol
• logS: 0.49088
• SlogP: -0.5105
• Reactive groups: 0

Topological Properties

• Globularity: 0.0936971
• Sterimol/B1: 2.56447
• Sterimol/B2: 2.56871
• Sterimol/B3: 4.74847
• Sterimol/B4: 5.60049
• Sterimol/L: 15.4169

Surface and Volume Properties

• Accessible surface: 489.093
• Positive charged surface: 307.023
• Negative charged surface: 182.069
• Volume: 248.25
• Hydrophobic surface: 176.298
• Hydrophilic surface: 312.795

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