IBS-ZINC04089903

MMsINC code: MMs01880248

• Type: Neutral
• Formula: C₁₁H₂₁NO₆P-
• SMILES: P(O)(=O)(CC(CC(C)C)C(=O)[O-])CCC([NH3+])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)/p-1/t8-,9+/m1/s1

Potential Energy
Epot(MMFF94)=-47.8605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.264 g/mol
• logS: -1.02231
• SlogP: -3.6507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0691681
• Sterimol/B1: 2.21317
• Sterimol/B2: 3.92513
• Sterimol/B3: 3.9741
• Sterimol/B4: 4.84123
• Sterimol/L: 16.3537

Surface and Volume Properties

• Accessible surface: 505.46
• Positive charged surface: 306.828
• Negative charged surface: 198.632
• Volume: 260.25
• Hydrophobic surface: 242.39
• Hydrophilic surface: 263.07

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 1
• 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