IBS-ZINC04089900

MMsINC code: MMs01880246

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=25.7331 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: 0.070948
• Sterimol/B1: 2.00692
• Sterimol/B2: 3.11994
• Sterimol/B3: 4.70117
• Sterimol/B4: 6.15286
• Sterimol/L: 15.1044

Surface and Volume Properties

• Accessible surface: 530.858
• Positive charged surface: 343.241
• Negative charged surface: 187.618
• Volume: 268.125
• Hydrophobic surface: 208.346
• Hydrophilic surface: 322.512

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