IBS-ZINC04089868

MMsINC code: MMs01880225

• Type: Ionized
• Formula: C₈H₁₄NO₆P-2
• SMILES: P(=O)([O-])(CC(C(=O)[O-])C)CCC([NH3+])C(=O)[O-]
• InChI: InChI=1/C8H16NO6P/c1-5(7(10)11)4-16(14,15)3-2-6(9)8(12)13/h5-6H,2-4,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-2/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=-23.4228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 251.175 g/mol
• logS: 0.45183
• SlogP: -5.3089
• Reactive groups: 0

Topological Properties

• Globularity: 0.0816533
• Sterimol/B1: 1.98864
• Sterimol/B2: 3.38596
• Sterimol/B3: 3.98909
• Sterimol/B4: 5.33393
• Sterimol/L: 14.2931

Surface and Volume Properties

• Accessible surface: 427.809
• Positive charged surface: 227.714
• Negative charged surface: 200.095
• Volume: 207.625
• Hydrophobic surface: 160.63
• Hydrophilic surface: 267.179

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 6
• Basic groups: 1
• 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