PUBCHEM-ZINC02047161

MMsINC code: MMs02865289

• Type: Neutral
• Formula: C₁₄H₂₃N₂O₇P
• SMILES: P(OCc1c[nH+]c(C)c([O-])c1CNC(CCCC)C(O)=O)(O)(O)=O
• InChI: InChI=1/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=-23.7911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.319 g/mol
• logS: -1.1686
• SlogP: 0.75782
• Reactive groups: 0

Topological Properties

• Globularity: 0.139672
• Sterimol/B1: 2.35213
• Sterimol/B2: 5.24636
• Sterimol/B3: 6.11452
• Sterimol/B4: 8.0181
• Sterimol/L: 14.0587

Surface and Volume Properties

• Accessible surface: 599.548
• Positive charged surface: 404.182
• Negative charged surface: 195.365
• Volume: 317.625
• Hydrophobic surface: 278.991
• Hydrophilic surface: 320.557

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1