PUBCHEM-ZINC05846701

MMsINC code: MMs03414082

• Type: Neutral
• Formula: C₁₄H₂₃N₂O₇P
• SMILES: P(OCc1c[nH+]c(C)c([O-])c1CNC(C(CC)C)C(O)=O)(O)(O)=O
• InChI: InChI=1/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12+/m0/s1

Potential Energy
Epot(MMFF94)=-15.6076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.319 g/mol
• logS: -0.85515
• SlogP: 0.61372
• Reactive groups: 0

Topological Properties

• Globularity: 0.119052
• Sterimol/B1: 2.78317
• Sterimol/B2: 4.46718
• Sterimol/B3: 5.98811
• Sterimol/B4: 6.19993
• Sterimol/L: 14.9117

Surface and Volume Properties

• Accessible surface: 599.082
• Positive charged surface: 383.272
• Negative charged surface: 215.81
• Volume: 315.25
• Hydrophobic surface: 265.986
• Hydrophilic surface: 333.096

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 1
• 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