IBS-ZINC02146307

MMsINC code: MMs01795081

• Type: Neutral
• Formula: C₂₉H₃₇NO₆
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CC(O)C12C)C1(C(CC(OC(=O)c2cccnc2)CC1)CC3)C
• InChI: InChI=1/C29H37NO6/c1-27-9-7-20(36-26(33)17-4-3-11-30-15-17)13-19(27)5-6-22-23(27)14-24(31)28(2)21(8-10-29(22,28)34)18-12-25(32)35-16-18/h3-4,11-12,15,19-24,31,34H,5-10,13-14,16H2,1-2H3/t19-,20+,21-,22+,23+,24+,27-,28+,29-/m1/s1

Potential Energy
Epot(MMFF94)=177.019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.616 g/mol
• logS: -4.86735
• SlogP: 3.8348
• Reactive groups: 0

Topological Properties

• Globularity: 0.124605
• Sterimol/B1: 1.969
• Sterimol/B2: 3.91441
• Sterimol/B3: 5.12339
• Sterimol/B4: 10.7019
• Sterimol/L: 16.6228

Surface and Volume Properties

• Accessible surface: 701.546
• Positive charged surface: 483.759
• Negative charged surface: 217.787
• Volume: 468.375
• Hydrophobic surface: 481.802
• Hydrophilic surface: 219.744

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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