NCID-ZINC05004774

MMsINC code: MMs02427008

• Type: Neutral
• Formula: C₃₀H₃₀N₂O₆
• SMILES: O1c2cc(ccc2OC1)C(\C(=C(/O)\C)\C(=O)NCc1ccccc1)C(C(=O)C)C(=O)NCc1ccccc1
• InChI: InChI=1/C30H30N2O6/c1-19(33)26(29(35)31-16-21-9-5-3-6-10-21)28(23-13-14-24-25(15-23)38-18-37-24)27(20(2)34)30(36)32-17-22-11-7-4-8-12-22/h3-15,26,28,34H,16-18H2,1-2H3,(H,31,35)(H,32,36)/b27-20-/t26-,28-/m1/s1

Potential Energy
Epot(MMFF94)=104.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.578 g/mol
• logS: -5.42255
• SlogP: 4.7017
• Reactive groups: 0

Topological Properties

• Globularity: 0.155212
• Sterimol/B1: 2.4326
• Sterimol/B2: 6.27674
• Sterimol/B3: 6.44609
• Sterimol/B4: 7.86698
• Sterimol/L: 19.5383

Surface and Volume Properties

• Accessible surface: 797.715
• Positive charged surface: 476.094
• Negative charged surface: 321.621
• Volume: 487.625
• Hydrophobic surface: 629.643
• Hydrophilic surface: 168.072

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: 1
• Oprea's lead like rule: 0