NCID-ZINC05217692

MMsINC code: MMs02449998

• 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)=155.351 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: 0.083202
• Sterimol/B1: 2.52095
• Sterimol/B2: 2.87074
• Sterimol/B3: 4.71012
• Sterimol/B4: 6.98616
• Sterimol/L: 18.695

Surface and Volume Properties

• Accessible surface: 621.844
• Positive charged surface: 415.013
• Negative charged surface: 206.831
• Volume: 380.625
• Hydrophobic surface: 434.296
• Hydrophilic surface: 187.548

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