NCID-ZINC05217693

MMsINC code: MMs02449999

• Type: Neutral
• Formula: C₂₃H₃₂O₆
• SMILES: O1C2CC3C4C(CC(=O)C3(C)C12C(=O)COC(=O)C)C1(C(CC(O)CC1)CC4)C
• InChI: InChI=1/C23H32O6/c1-12(24)28-11-19(27)23-20(29-23)10-17-15-5-4-13-8-14(25)6-7-21(13,2)16(15)9-18(26)22(17,23)3/h13-17,20,25H,4-11H2,1-3H3/t13-,14-,15-,16+,17-,20+,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=152.466 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.503 g/mol
• logS: -4.55453
• SlogP: 2.4487
• Reactive groups: 1

Topological Properties

• Globularity: 0.0726262
• Sterimol/B1: 2.90991
• Sterimol/B2: 3.43701
• Sterimol/B3: 4.08152
• Sterimol/B4: 6.37474
• Sterimol/L: 19.4705

Surface and Volume Properties

• Accessible surface: 620.756
• Positive charged surface: 411.641
• Negative charged surface: 209.114
• Volume: 383.375
• Hydrophobic surface: 430.738
• Hydrophilic surface: 190.018

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1