NCID-ZINC04213506

MMsINC code: MMs02383099

• Type: Neutral
• Formula: C₂₇H₄₁NO₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CN(CC)CC
• InChI: InChI=1/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=211.428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.626 g/mol
• logS: -4.09779
• SlogP: 2.6743
• Reactive groups: 1

Topological Properties

• Globularity: 0.0696047
• Sterimol/B1: 2.18609
• Sterimol/B2: 2.87271
• Sterimol/B3: 6.0447
• Sterimol/B4: 7.91521
• Sterimol/L: 20.3624

Surface and Volume Properties

• Accessible surface: 737.753
• Positive charged surface: 524.8
• Negative charged surface: 212.953
• Volume: 464.125
• Hydrophobic surface: 520.688
• Hydrophilic surface: 217.065

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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