PUBCHEM-ZINC06020053

MMsINC code: MMs03495190

• Type: Neutral
• Formula: C₂₀H₂₃N₂O₆P
• SMILES: P(Oc1ccccc1)(Oc1ccccc1)(=O)NC(C(=O)N1CCCC1C(O)=O)C
• InChI: InChI=1/C20H23N2O6P/c1-15(19(23)22-14-8-13-18(22)20(24)25)21-29(26,27-16-9-4-2-5-10-16)28-17-11-6-3-7-12-17/h2-7,9-12,15,18H,8,13-14H2,1H3,(H,21,26)(H,24,25)/t15-,18-/m0/s1

Potential Energy
Epot(MMFF94)=74.9372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.386 g/mol
• logS: -3.65484
• SlogP: 2.236
• Reactive groups: 0

Topological Properties

• Globularity: 0.112322
• Sterimol/B1: 2.27796
• Sterimol/B2: 2.74633
• Sterimol/B3: 5.42382
• Sterimol/B4: 9.46239
• Sterimol/L: 16.6442

Surface and Volume Properties

• Accessible surface: 655.677
• Positive charged surface: 391.948
• Negative charged surface: 263.728
• Volume: 377.125
• Hydrophobic surface: 507.044
• Hydrophilic surface: 148.633

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• 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