IBS-ZINC04029825

MMsINC code: MMs01876064

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=33.0469 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: 0.0974515
• Sterimol/B1: 1.969
• Sterimol/B2: 3.2693
• Sterimol/B3: 5.29665
• Sterimol/B4: 5.47197
• Sterimol/L: 15.0213

Surface and Volume Properties

• Accessible surface: 494.871
• Positive charged surface: 310.091
• Negative charged surface: 184.78
• Volume: 248.75
• Hydrophobic surface: 181.995
• Hydrophilic surface: 312.876

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