PUBCHEM-ZINC02043400

MMsINC code: MMs02864039

• 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)=-9.12105 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: 0.10007
• Sterimol/B1: 3.11463
• Sterimol/B2: 4.25214
• Sterimol/B3: 5.51002
• Sterimol/B4: 7.42421
• Sterimol/L: 13.858

Surface and Volume Properties

• Accessible surface: 606.416
• Positive charged surface: 392.253
• Negative charged surface: 214.164
• Volume: 317.625
• Hydrophobic surface: 269.154
• Hydrophilic surface: 337.262

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