NCID-ZINC05847926

MMsINC code: MMs02507128

• Type: Neutral
• Formula: C₃₄H₃₅N₂O₆P
• SMILES: P(Oc1ccccc1)(Oc1ccccc1)(=O)C(N(C(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C)CC=C
• InChI: InChI=1/C34H35N2O6P/c1-3-16-32(43(39,41-29-21-12-6-13-22-29)42-30-23-14-7-15-24-30)36(2)33(37)31(25-27-17-8-4-9-18-27)35-34(38)40-26-28-19-10-5-11-20-28/h3-15,17-24,31-32H,1,16,25-26H2,2H3,(H,35,38)/t31-,32-/m0/s1

Potential Energy
Epot(MMFF94)=153.927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 598.636 g/mol
• logS: -7.50111
• SlogP: 6.43197
• Reactive groups: 0

Topological Properties

• Globularity: 0.106664
• Sterimol/B1: 4.89276
• Sterimol/B2: 4.99093
• Sterimol/B3: 5.69355
• Sterimol/B4: 8.91107
• Sterimol/L: 21.4877

Surface and Volume Properties

• Accessible surface: 911.621
• Positive charged surface: 517.608
• Negative charged surface: 394.014
• Volume: 574.75
• Hydrophobic surface: 797.885
• Hydrophilic surface: 113.736

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0