ENAMINE-ZINC03260273

MMsINC code: MMs01336320

• Type: Neutral
• Formula: C₃₀H₂₆N₂O₆
• SMILES: O1c2c(ccc(OCc3ccc(cc3)C(OCC(=O)NC(CCC#N)c3ccccc3)=O)c2)C(=CC1=O)C
• InChI: InChI=1/C30H26N2O6/c1-20-16-29(34)38-27-17-24(13-14-25(20)27)36-18-21-9-11-23(12-10-21)30(35)37-19-28(33)32-26(8-5-15-31)22-6-3-2-4-7-22/h2-4,6-7,9-14,16-17,26H,5,8,18-19H2,1H3,(H,32,33)/t26-/m0/s1

Potential Energy
Epot(MMFF94)=131.341 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.546 g/mol
• logS: -7.70294
• SlogP: 5.26788
• Reactive groups: 0

Topological Properties

• Globularity: 0.0275444
• Sterimol/B1: 2.67527
• Sterimol/B2: 4.44396
• Sterimol/B3: 5.19919
• Sterimol/B4: 7.13128
• Sterimol/L: 26.7291

Surface and Volume Properties

• Accessible surface: 872.467
• Positive charged surface: 488.724
• Negative charged surface: 383.743
• Volume: 484.375
• Hydrophobic surface: 649.239
• Hydrophilic surface: 223.228

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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