PUBCHEM-ZINC02047801

MMsINC code: MMs02865579

• Type: Neutral
• Formula: C₇H₁₄NO₆P
• SMILES: P(O)(=O)(C(N)CC(O)=O)CC(C(O)=O)C
• InChI: InChI=1/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m1/s1

Potential Energy
Epot(MMFF94)=19.1764 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 239.164 g/mol
• logS: 1.45898
• SlogP: -1.3332
• Reactive groups: 0

Topological Properties

• Globularity: 0.0848067
• Sterimol/B1: 2.31974
• Sterimol/B2: 3.07491
• Sterimol/B3: 4.18394
• Sterimol/B4: 5.0888
• Sterimol/L: 14.4023

Surface and Volume Properties

• Accessible surface: 417.729
• Positive charged surface: 253.239
• Negative charged surface: 164.49
• Volume: 197.5
• Hydrophobic surface: 120.984
• Hydrophilic surface: 296.745

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