NCID-ZINC05832462

MMsINC code: MMs02503920

• Type: Neutral
• Formula: C₃₀H₃₀N₂O₇
• SMILES: O1C2C(OC(OC2)c2ccccc2)C(NC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1CNC(=O)C
• InChI: InChI=1/C30H30N2O7/c1-19(33)31-17-23-26(38-29(35)21-13-7-3-8-14-21)25(32-28(34)20-11-5-2-6-12-20)27-24(37-23)18-36-30(39-27)22-15-9-4-10-16-22/h2-16,23-27,30H,17-18H2,1H3,(H,31,33)(H,32,34)/t23-,24+,25+,26-,27+,30+/m1/s1

Potential Energy
Epot(MMFF94)=134.29 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.577 g/mol
• logS: -6.26124
• SlogP: 3.1238
• Reactive groups: 0

Topological Properties

• Globularity: 0.078505
• Sterimol/B1: 2.11474
• Sterimol/B2: 4.01828
• Sterimol/B3: 4.43341
• Sterimol/B4: 14.917
• Sterimol/L: 18.9104

Surface and Volume Properties

• Accessible surface: 838.96
• Positive charged surface: 502.48
• Negative charged surface: 336.48
• Volume: 497.75
• Hydrophobic surface: 740.582
• Hydrophilic surface: 98.378

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0