NCID-ZINC01635320

MMsINC code: MMs02279088

• Type: Neutral
• Formula: C₂₇H₃₃NO₅
• SMILES: O(C(=O)C(O)C(NC(=O)c1ccccc1)c1ccccc1)C1CC2CC(O)CC(C1)C2(C)C
• InChI: InChI=1/C27H33NO5/c1-27(2)19-13-21(29)14-20(27)16-22(15-19)33-26(32)24(30)23(17-9-5-3-6-10-17)28-25(31)18-11-7-4-8-12-18/h3-12,19-24,29-30H,13-16H2,1-2H3,(H,28,31)/t19-,20+,21-,22-,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=130.964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.563 g/mol
• logS: -6.10508
• SlogP: 3.733
• Reactive groups: 0

Topological Properties

• Globularity: 0.0856765
• Sterimol/B1: 3.5014
• Sterimol/B2: 3.57464
• Sterimol/B3: 4.82185
• Sterimol/B4: 8.27034
• Sterimol/L: 19.1159

Surface and Volume Properties

• Accessible surface: 706.963
• Positive charged surface: 451.627
• Negative charged surface: 255.336
• Volume: 441.375
• Hydrophobic surface: 567.599
• Hydrophilic surface: 139.364

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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