SIAL-ZINC00638733

MMsINC code: MMs03913464

• Type: Neutral
• Formula: C₂₉H₃₀N₂O₇
• SMILES: O1C(CNC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC)C(NC(=O)c2ccccc2)C1OC
• InChI: InChI=1/C29H30N2O7/c1-35-25-23(31-27(33)20-14-8-4-9-15-20)29(36-2)37-22(18-30-26(32)19-12-6-3-7-13-19)24(25)38-28(34)21-16-10-5-11-17-21/h3-17,22-25,29H,18H2,1-2H3,(H,30,32)(H,31,33)/t22-,23-,24-,25-,29-/m1/s1

Potential Energy
Epot(MMFF94)=149.196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.566 g/mol
• logS: -6.10504
• SlogP: 2.8269
• Reactive groups: 0

Topological Properties

• Globularity: 0.0603709
• Sterimol/B1: 3.59416
• Sterimol/B2: 3.89255
• Sterimol/B3: 4.83161
• Sterimol/B4: 11.0894
• Sterimol/L: 20.0903

Surface and Volume Properties

• Accessible surface: 839.861
• Positive charged surface: 514.649
• Negative charged surface: 325.212
• Volume: 491
• Hydrophobic surface: 745.23
• Hydrophilic surface: 94.631

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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