IBS-ZINC04089897

MMsINC code: MMs01880244

• Type: Neutral
• Formula: C₁₁H₂₂NO₆P
• SMILES: P(O)(=O)(CC(CC(C)C)C(O)=O)CCC(N)C(O)=O
• InChI: InChI=1/C11H22NO6P/c1-7(2)5-8(10(13)14)6-19(17,18)4-3-9(12)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=26.8386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 295.272 g/mol
• logS: -0.5258
• SlogP: -0.2645
• Reactive groups: 0

Topological Properties

• Globularity: 0.0718496
• Sterimol/B1: 1.98834
• Sterimol/B2: 3.00522
• Sterimol/B3: 4.69682
• Sterimol/B4: 6.82165
• Sterimol/L: 15.5813

Surface and Volume Properties

• Accessible surface: 527.439
• Positive charged surface: 343.549
• Negative charged surface: 183.889
• Volume: 266.75
• Hydrophobic surface: 213.683
• Hydrophilic surface: 313.756

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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