IBS-ZINC04089870

MMsINC code: MMs01880226

• Type: Neutral
• Formula: C₈H₁₆NO₆P
• SMILES: P(O)(=O)(CC(C(O)=O)C)CCC(N)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)/t5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=19.1289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 253.191 g/mol
• logS: 1.01986
• SlogP: -1.2907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0524919
• Sterimol/B1: 2.25877
• Sterimol/B2: 2.88158
• Sterimol/B3: 3.70314
• Sterimol/B4: 5.24864
• Sterimol/L: 14.7933

Surface and Volume Properties

• Accessible surface: 454.412
• Positive charged surface: 279.46
• Negative charged surface: 174.953
• Volume: 214.5
• Hydrophobic surface: 141.077
• Hydrophilic surface: 313.335

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