NCID-ZINC05545406

MMsINC code: MMs02473674

• Type: Neutral
• Formula: C₂₆H₃₉N₂O₈P
• SMILES: P(OCC)(OCC)(=O)CC(=O)C1C(=O)C(N(Cc2ccccc2)C1=O)CCCCNC(OC(C)(C)C)=O
• InChI: InChI=1/C26H39N2O8P/c1-6-34-37(33,35-7-2)18-21(29)22-23(30)20(15-11-12-16-27-25(32)36-26(3,4)5)28(24(22)31)17-19-13-9-8-10-14-19/h8-10,13-14,20,22H,6-7,11-12,15-18H2,1-5H3,(H,27,32)/t20-,22+/m0/s1

Potential Energy
Epot(MMFF94)=29.4276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.578 g/mol
• logS: -4.50463
• SlogP: 3.3091
• Reactive groups: 1

Topological Properties

• Globularity: 0.0393007
• Sterimol/B1: 2.51763
• Sterimol/B2: 2.71693
• Sterimol/B3: 4.69523
• Sterimol/B4: 15.5672
• Sterimol/L: 21.8599

Surface and Volume Properties

• Accessible surface: 928.465
• Positive charged surface: 626.683
• Negative charged surface: 301.782
• Volume: 514.5
• Hydrophobic surface: 667.788
• Hydrophilic surface: 260.677

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0